53300693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 9 9 9 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 33 34 34 35 35 36 37 37 38 38 39 39 40 40 41 41 42 43 43 44 44 45 47 47 47 47 20 48 77 48 16 17 18 13 19 20 20 21 60 32 34 33 36 46 14 15 49 16 50 51 17 52 53 54 55 56 57 22 58 59 21 23 24 25 26 27 61 28 62 29 63 30 64 28 65 66 31 67 31 68 32 33 35 36 37 38 39 40 41 69 43 70 44 71 42 72 42 73 46 45 74 45 75 76 48 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 4.6896 4.3235 5.6896 6.9691 6.9216 6.0556 8.7243 8.7243 8.2243 4.3942 4.3942 0 8.7243 9.5904 7.8583 9.5904 7.8583 8.7243 9.5291 7.9196 9.2184 7.8583 10.5076 9.8863 7.8583 6.9923 11.1754 10.8648 6.9923 6.1263 6.1263 5.2602 5.2602 3.5282 6.1263 3.5282 2.6343 6.1263 6.9923 2.6343 1.7282 1.7282 6.9923 7.8583 7.8583 0.8641 5.1896 6.0556 9.2613 10.201 9.8024 7.6463 7.2477 9.8024 10.201 7.2477 7.6463 8.9364 9.3349 7.8582 10.7002 9.6936 8.3953 6.9923 11.7821 11.2788 6.9923 5.5893 2.6414 5.5893 6.9923 2.6414 1.1924 6.9923 8.3953 8.3953 7.4586 1.732 0.366 0 14.2659 0.866 2.366 10.993 13.993 15.5228 8.493 6.493 5.9655 12.993 12.493 12.493 11.493 11.493 9.993 14.5766 14.5766 15.5271 9.493 14.3704 16.2714 8.493 9.993 15.1147 16.0652 7.993 9.493 8.493 7.993 6.993 7.993 6.493 6.993 8.5276 5.493 6.993 6.4583 8.0138 6.9722 4.993 6.493 5.493 6.4688 0.866 1.366 13.303 12.3853 13.0756 13.0756 12.3853 10.9104 11.6006 11.6006 10.9104 9.4104 10.1006 16.0231 13.7811 16.8607 8.183 10.613 14.9868 16.5267 7.373 9.803 9.1476 5.183 7.613 5.8384 8.3259 4.373 6.803 5.183 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 19 19 21 22 22 23 24 25 26 27 29 30 32 34 34 35 35 36 37 38 39 40 41 43 44 19 20 20 21 32 34 33 36 21 23 24 25 26 27 28 29 30 28 31 31 33 36 37 38 39 40 41 43 44 42 42 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB1800000000000000000000000000001600000003C78C1820000000058B1F400001F00100800000C28C19E1431C8B3C81200B80724F25C00A2802421122008982038749888E0E2C0D191942008689602C8C82F1080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]methyl]phenyl]-3-phenyl-6-quinoxalinecarbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(2-oxo-3<I>H</I>-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[4-(2-keto-3H-benzimidazol-1-yl)piperidino]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H28N6O.C2HF3O2/c35-21-24-12-15-28-30(20-24)37-32(25-6-2-1-3-7-25)33(36-28)26-13-10-23(11-14-26)22-39-18-16-27(17-19-39)40-31-9-5-4-8-29(31)38-34(40)41;3-2(4,5)1(6)7/h1-15,20,27H,16-19,22H2,(H,38,41);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVLGJULGJAVCSQ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.22532329 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H29F3N6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.22532329 48 0 0 0 0 0 0 0 2 -1