Version2.1 2020-12-15T21:26:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)c1c(c(c(n1C)C)C(=O)[C@H](C)N(CC=C)C(=O)c2ccc(cc2)C(F)(F)F)C C35868702 RHF 6-31G(d) (6D,7F) CCOC(=O)c1c(c(c(n1C)C)C(=O)[C@H](C)N(CC=C)C(=O)c2ccc(cc2)C(F)(F)F)C C01[X(C24H27F3N2O4)] 174 C1 549 C=CCN([C@H](C(=O)c1c(C)c(n(c1C)C)C(=O)OCC)C)C(=O)c1ccc(cc1)C(F)(F)F C=CCN([C@H](C(=O)c1c(C)c(n(c1C)C)C(=O)OCC)C)C(=O)c1ccc(cc1)C(F)(F)F CCOC(=O)c1n(C)c(C)c(c1C)C(=O)[C@H](C)N(CC=C)C(=O)c2ccc(cc2)C(F)(F)F InChIKey=CFEHZQKWOXMJAW-INIZCTEOSA-N InChI=1S/C24H27F3N2O4/c1-7-13-29(22(31)17-9-11-18(12-10-17)24(25,26)27)16(5)21(30)19-14(3)20(23(32)33-8-2)28(6)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3/t16-/m0/s1 InChI=1/C24H27F3N2O4/c1-7-13-29(22(31)17-9-11-18(12-10-17)24(25,26)27)16(5)21(30)19-14(3)20(23(32)33-8-2)28(6)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3/t16-/m0/s1 CCOC(=O)c1c(c(c(n1C)C)C(=O)[C@H](C)N(CC=C)C(=O)c2ccc(cc2)C(F)(F)F)C 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|1.389422|1.511595|2.977083|1.852012|3.248498|2.100853|2.424502|2.706579|2.393290|2.845332|1.839175|2.362753|3.369970|6.186706|4.038138|0.097620|4.112052|7.107948|7.627067|14.448487|36.858105| |1.733124|1.875124|3.859609|2.393403|3.981525|2.921464|3.403167|4.428840|4.015016|4.264932|2.676493|4.373543|6.211250|10.512993|8.036178|0.213825|5.144717|19.011073|7.697597|5.432407|4.314817|36.858105| |1.847990|1.984881|4.134925|2.535317|4.133334|3.144671|3.572664|4.817192|4.658526|4.783396|3.017512|5.524898|6.251444|9.954386|7.281430|0.228390|4.658061|11.533278|5.362401|4.120810|3.402968|15.808230|73.516695| |1.532570|1.643758|3.315817|2.031452|3.428581|2.394974|2.728920|3.321774|3.068805|3.439860|2.226246|3.315756|4.297224|7.843555|5.038030|0.134372|3.840416|10.447661|6.479308|5.128291|4.535175|12.656085|14.523628|36.858105| |1.489953|1.591652|3.190496|1.942621|3.286964|2.263326|2.550278|3.034361|2.833632|3.238143|2.118167|3.051203|3.770131|7.165912|4.001455|0.107802|3.135274|7.219932|4.813185|3.888903|3.628175|7.686208|11.741777|13.704772|36.858105| |1.347499|1.429875|2.827697|1.706565|2.910909|1.946967|2.160129|2.490015|2.352106|2.764063|1.841292|2.515077|2.976423|5.643501|3.143516|0.085127|2.610711|5.409267|3.859865|3.370078|3.336637|5.067539|8.055219|7.928011|13.793636|36.858105| |1.262999|1.336771|2.627967|1.581534|2.708761|1.790029|1.976281|2.256439|2.137708|2.534162|1.699932|2.280689|2.676174|4.982676|2.921589|0.079208|2.514389|5.046201|3.722442|3.485746|3.608374|4.457743|6.894576|6.873974|7.952540|13.728136|36.858105| |1.288106|1.366348|2.695002|1.626961|2.783498|1.851408|2.053415|2.364659|2.232124|2.625953|1.753883|2.385040|2.841499|5.183102|3.254237|0.088062|2.831615|5.831450|4.331386|4.275156|4.471393|5.015383|7.347411|7.930938|6.876895|7.929236|13.766610|36.858105| |1.411215|1.506109|3.004857|1.828858|3.109509|2.118486|2.382262|2.818242|2.631660|3.023094|1.988119|2.826113|3.512509|6.301879|4.244282|0.113995|3.547126|8.354652|5.869215|5.549248|5.285198|7.516937|9.814989|13.744743|7.937126|6.871873|7.947951|13.750699|36.858105| |1.151856|1.212896|2.360043|1.410766|2.429574|1.572903|1.716891|1.920144|1.832608|2.214342|1.503382|1.941036|2.217736|4.127178|2.377787|0.064691|2.110137|3.921097|2.942603|2.846670|3.028863|3.297644|5.302916|4.456843|5.052289|7.618471|12.669154|7.611974|5.045432|36.858105| |1.117903|1.181796|2.288090|1.373211|2.384173|1.520608|1.667446|1.840248|1.736229|2.114430|1.430176|1.806121|2.125845|4.016742|2.247303|0.060156|2.023768|3.680547|2.868355|2.792930|3.055091|2.988572|4.764038|3.892301|4.352921|6.047547|8.131907|5.935616|4.313574|14.368989|97.533100| |1.100004|1.153602|2.237598|1.331409|2.292232|1.477951|1.601620|1.784955|1.717418|2.086151|1.427055|1.826334|2.039351|3.733426|2.220465|0.060962|2.009510|3.612154|2.699997|2.712387|2.919031|2.972386|4.809686|3.857542|4.040823|5.314518|8.120907|6.919169|4.617663|14.395860|20.147996|97.533100| |1.132554|1.186531|2.303290|1.368248|2.350827|1.519215|1.643126|1.830236|1.765962|2.147296|1.469955|1.881369|2.079355|3.864706|2.187382|0.060154|1.932706|3.512246|2.575724|2.447716|2.543761|2.984866|4.987342|3.860559|4.610318|6.861470|8.126916|5.351803|4.052856|14.396299|20.157626|20.095162|97.533100| |2.836090|3.554783|7.653193|6.117197|11.707995|7.405353|12.659755|7.282689|5.116165|6.994739|3.760920|3.697002|6.024591|10.661755|4.344655|0.106197|4.369699|4.796820|3.409340|2.879251|2.474048|3.084405|5.499739|2.565427|2.413577|2.076801|1.913090|1.982869|2.272984|1.676630|3.720401|3.512120|3.592065|36.858105| |17.556850|8.897799|10.211222|4.274292|7.152352|3.361162|2.749055|2.422067|2.597008|4.328873|3.571860|2.309630|2.041776|3.428367|1.851587|0.052272|1.856313|2.224465|1.531584|1.422032|1.300030|1.583157|2.979032|1.414443|1.379175|1.256514|1.181932|1.203390|1.310210|1.084259|2.375139|2.334013|2.401172|2.540538|0.500000| |17.569593|8.844518|12.868150|4.892738|7.486916|3.964954|3.114142|2.779772|3.090246|5.337813|4.696516|2.750208|2.289139|3.813274|2.046829|0.058435|2.003436|2.441827|1.654290|1.515702|1.376801|1.758165|3.363638|1.557029|1.525045|1.378538|1.285168|1.303708|1.425823|1.172034|2.553232|2.512027|2.604951|2.748752|0.300885|0.500000| |17.567448|8.841518|12.852410|4.886503|7.481274|3.955253|3.094007|2.767183|3.086014|5.348554|4.770304|2.742222|2.276925|3.728843|2.083522|0.059739|2.095151|2.458339|1.665352|1.545930|1.399316|1.745556|3.314266|1.538734|1.485499|1.342737|1.264126|1.295992|1.423208|1.151592|2.506526|2.484444|2.543004|2.726619|0.300920|0.300683|0.500000| |8.814744|17.626287|16.527780|7.281089|13.073685|4.784808|3.793425|3.090588|3.181709|5.464784|4.066620|2.654594|2.529175|4.298258|2.191764|0.060596|2.181078|2.600014|1.799104|1.637227|1.484569|1.831110|3.433314|1.616799|1.578944|1.422459|1.324936|1.346151|1.477292|1.205370|2.653114|2.569987|2.659037|3.574451|0.211795|0.211048|0.172928|0.500000| |8.812806|17.623880|16.521769|7.270944|13.058823|4.772476|3.760205|3.075336|3.179158|5.480607|4.116900|2.648834|2.514104|4.181059|2.237705|0.062072|2.301155|2.620860|1.813910|1.675802|1.513158|1.817641|3.382495|1.596989|1.535919|1.383848|1.302402|1.338079|1.474845|1.183588|2.601746|2.541242|2.594254|3.528659|0.211634|0.172939|0.211050|0.302693|0.500000| |5.106106|5.263594|13.613583|6.200183|8.045067|6.720190|4.705527|4.521029|5.947253|12.404327|17.666233|5.044579|3.384345|5.171913|3.083860|0.092330|3.026330|3.429794|2.210519|2.008618|1.764321|2.427872|4.758115|2.044043|1.933062|1.698096|1.585316|1.644357|1.855000|1.411346|3.031987|3.033397|3.095772|3.562776|0.110614|0.140480|0.161922|0.118875|0.131054|0.500000| |5.031301|5.093776|13.034348|5.930417|7.739454|6.536237|4.658038|4.533479|6.037761|12.352519|17.636539|5.256289|3.402917|5.353323|2.966768|0.088226|2.758565|3.384888|2.176905|1.938123|1.714823|2.470294|4.944768|2.093463|2.028228|1.776810|1.631560|1.664616|1.865998|1.452813|3.117941|3.092968|3.219257|3.519455|0.109105|0.157702|0.142071|0.124890|0.116810|0.301640|0.500000| |3.710142|3.750931|8.858625|4.570393|6.329647|5.620868|4.439839|4.877002|7.411974|12.515802|17.692853|7.713006|3.712339|5.566695|3.427344|0.107792|3.157451|3.818323|2.373057|2.125330|1.856823|2.798150|5.727906|2.319540|2.198661|1.907109|1.762322|1.822777|2.071659|1.553749|3.297551|3.328795|3.424632|3.300268|0.085256|0.108690|0.110997|0.092254|0.093697|0.302158|0.301002|0.500000| |2.605604|2.736633|6.071242|3.521995|5.263404|4.598185|4.396546|5.819060|8.831866|8.898332|6.141063|17.529987|4.890781|6.787561|5.083836|0.185830|4.352879|5.373035|3.077935|2.726248|2.307726|3.973469|8.555506|3.082933|2.788391|2.342383|2.170113|2.300949|2.717651|1.860577|3.885883|3.992414|4.042838|3.312223|0.063076|0.073980|0.076315|0.069943|0.071929|0.144049|0.134555|0.220368|0.500000| |2.736167|2.854917|6.383834|3.647303|5.385708|4.750149|4.434640|5.717646|8.893160|9.434754|6.712896|17.570238|4.687630|6.915390|4.294140|0.142303|3.519430|4.846089|2.847768|2.454862|2.121354|3.787849|8.506309|3.018748|2.880161|2.411723|2.170075|2.228080|2.580214|1.868614|3.907505|3.948874|4.132234|3.319358|0.065818|0.080537|0.077957|0.074564|0.072550|0.139765|0.164405|0.239260|0.301681|0.500000| |2.335162|2.500528|5.465840|3.302957|5.081152|4.384171|4.647340|6.899256|8.914774|7.708517|4.741663|17.666145|6.626218|9.006405|6.588760|0.248554|4.688824|7.088651|3.773514|3.132855|2.617046|5.693102|14.229417|4.059478|3.672305|2.925891|2.617830|2.747923|3.335937|2.180446|4.520694|4.580519|4.732829|3.551464|0.057291|0.066929|0.066269|0.066032|0.065432|0.109500|0.114805|0.149594|0.300855|0.304373|0.500000| |2.274894|2.569945|5.472030|3.585314|5.923867|4.570791|5.517657|6.688630|5.588304|6.256329|3.628642|4.732975|7.005878|9.208636|8.859386|0.218280|17.594719|7.584305|4.753805|4.325280|3.347085|4.249484|7.308789|3.257793|2.761200|2.330514|2.233019|2.468634|3.003052|1.904588|4.111923|4.094889|3.977219|4.780536|0.056782|0.061273|0.065216|0.066905|0.072137|0.098142|0.085701|0.099296|0.133902|0.104077|0.131745|0.500000| |1.892048|2.082198|4.288330|2.707684|4.556110|3.273075|3.806683|4.594695|4.077521|4.594325|2.851071|3.927206|5.511613|7.998552|8.816402|0.217296|17.585514|9.428128|5.937170|6.096934|4.362872|4.893195|7.767283|3.803796|3.042620|2.576260|2.542521|2.933729|3.691996|2.138523|4.584770|4.652652|4.373235|3.511744|0.047967|0.051433|0.054179|0.054883|0.058258|0.076746|0.069446|0.080675|0.112973|0.089281|0.117353|0.301974|0.500000| |1.972394|2.230696|4.594512|3.023391|5.240972|3.664829|4.627432|5.297033|4.161954|4.779802|2.844287|3.651993|6.806721|10.425396|8.671173|0.173976|17.587609|9.143093|6.898255|6.261810|4.487594|4.577507|7.159891|3.616527|3.006145|2.540475|2.457286|2.751929|3.383090|2.080455|4.563973|4.441986|4.265844|4.640743|0.050084|0.053368|0.055561|0.059616|0.062725|0.076282|0.070385|0.077441|0.098860|0.084674|0.107500|0.302650|0.300515|0.500000| |1.575112|1.729900|3.474984|2.195805|3.809018|2.575936|3.092215|3.622782|3.063278|3.497368|2.190167|3.000437|5.051295|10.250841|5.725657|0.128690|4.752889|12.398329|17.650730|8.940420|7.258375|7.452245|9.209560|7.532424|5.789497|4.614464|4.371636|4.964076|6.576710|3.367905|7.489454|6.742901|6.536442|3.114467|0.040523|0.043843|0.043643|0.047562|0.047325|0.056761|0.057000|0.061257|0.077451|0.074342|0.096303|0.105678|0.124061|0.140027|0.500000| |1.749707|1.958577|3.973997|2.580596|4.516791|3.074624|3.879955|4.503379|3.549263|4.041651|2.449221|3.263896|6.679802|13.503144|7.441389|0.147346|6.850064|12.538035|17.640705|8.935153|6.183890|5.986527|8.287348|4.959372|4.056861|3.328433|3.157886|3.518018|4.434101|2.586429|5.765809|5.342889|5.195784|4.045614|0.044799|0.048189|0.048500|0.053627|0.054074|0.063978|0.062844|0.067241|0.084340|0.078746|0.101602|0.143264|0.160491|0.233909|0.307626|0.500000| |1.570295|1.717029|3.434878|2.152139|3.727941|2.495719|2.905121|3.333060|2.927512|3.412067|2.173220|2.871392|4.199121|7.098933|5.722896|0.134469|6.709693|9.359590|8.613136|17.697665|9.202847|4.890733|6.944062|4.380319|3.380083|2.946381|3.045304|3.703299|4.715228|2.537847|5.543163|5.543379|4.989257|2.883016|0.040454|0.042955|0.044353|0.046209|0.047966|0.058205|0.055028|0.061162|0.079499|0.069214|0.088084|0.137571|0.224068|0.199458|0.172383|0.199437|0.500000| |1.321948|1.431583|2.798953|1.728720|3.039815|1.937816|2.202023|2.423274|2.177996|2.626139|1.718283|2.157052|2.915368|5.258119|3.466200|0.086228|3.665554|5.726077|5.472533|9.102779|17.714484|3.581074|5.227760|3.742343|3.081898|2.908893|3.199841|3.941362|4.423136|2.786272|6.337285|6.220268|5.295359|2.247001|0.034490|0.036276|0.037098|0.038964|0.039992|0.046181|0.044509|0.048234|0.059300|0.054086|0.065472|0.085183|0.111139|0.110147|0.143154|0.132153|0.219752|0.500000| |1.344951|1.461798|2.868306|1.781873|3.135273|2.011266|2.319289|2.572641|2.274877|2.715993|1.759857|2.247550|3.198901|6.070254|3.658269|0.089005|3.561449|6.488668|6.918305|9.080149|17.690438|4.186523|5.885126|4.686516|3.900710|3.685573|4.021320|4.866569|5.429272|3.381269|7.917345|7.166475|6.274446|2.384328|0.035033|0.037168|0.037437|0.040135|0.040483|0.046668|0.046000|0.049261|0.060271|0.056747|0.069336|0.082474|0.101350|0.107362|0.216875|0.159502|0.173860|0.289207|0.500000| |1.576489|1.687315|3.400891|2.073774|3.491616|2.432408|2.744136|3.285365|3.070604|3.490652|2.269932|3.301144|4.049434|7.845732|4.038297|0.109251|3.099194|6.845134|4.436909|3.489943|3.199120|7.193123|12.499948|8.928984|17.747717|8.925977|5.651200|4.956785|5.653538|4.111658|8.275159|7.573108|8.951997|2.571441|0.040399|0.045095|0.043444|0.046690|0.044891|0.056848|0.060871|0.065281|0.081564|0.087851|0.111128|0.077155|0.081536|0.082331|0.143803|0.109247|0.085869|0.076218|0.094380|0.500000| |1.312080|1.387884|2.729785|1.639714|2.802974|1.853610|2.039271|2.316442|2.202378|2.623257|1.760934|2.343312|2.705692|5.169475|2.770633|0.075306|2.330274|4.563779|3.273688|2.874595|2.860480|4.133354|6.909577|5.643836|8.938543|17.744000|8.904450|5.643511|4.953507|7.057552|13.316467|10.936039|17.128250|1.968250|0.034079|0.037428|0.036178|0.038538|0.037195|0.045071|0.047675|0.050509|0.060376|0.063459|0.074627|0.058709|0.063395|0.063304|0.106803|0.081215|0.070826|0.070412|0.087632|0.215188|0.500000| |1.219088|1.289290|2.527451|1.519841|2.609334|1.713684|1.886586|2.144549|2.035134|2.423129|1.631348|2.164897|2.531608|4.575862|2.908700|0.079019|2.625568|5.029581|3.812132|4.019596|4.400376|4.085009|6.149824|5.647965|4.956682|5.642318|8.917274|17.748779|8.929413|7.041255|12.885335|17.468018|11.038420|1.831754|0.031746|0.034170|0.034151|0.035230|0.035219|0.042836|0.042985|0.047060|0.058793|0.056260|0.068153|0.064022|0.076825|0.071272|0.117001|0.087742|0.098956|0.113197|0.131152|0.107637|0.124098|0.500000| |1.421049|1.517839|3.029554|1.845485|3.138397|2.138341|2.402959|2.841355|2.654179|3.051107|2.006245|2.839321|3.527941|6.148614|4.499957|0.121031|3.921259|8.820370|6.224846|6.673198|6.159832|6.910869|9.105619|8.910927|5.644558|4.955243|5.660287|8.946662|17.766041|4.114355|8.202729|8.996502|7.608269|2.291125|0.036639|0.039663|0.040012|0.041127|0.041525|0.052441|0.051809|0.058122|0.077397|0.070931|0.092104|0.090526|0.118461|0.102930|0.174309|0.127878|0.162285|0.145190|0.160323|0.124257|0.107598|0.216141|0.500000| 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