10239955 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 9 9 9 8 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 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 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 30 31 31 32 32 33 34 34 35 35 36 36 37 37 38 38 39 41 41 42 42 43 40 40 40 17 13 14 15 10 16 17 17 18 55 29 31 30 33 11 12 44 13 45 46 14 47 48 49 50 51 52 19 53 54 18 20 21 22 23 24 56 25 57 26 58 27 59 25 60 61 28 62 28 63 29 30 32 33 34 37 38 35 36 64 39 65 39 40 41 66 42 67 68 43 69 43 70 71 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 2 1 1 1 1 1 2 1 1 2 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 2.3608 2 3.3674 8.9691 10.7243 10.7243 10.2243 6.3942 6.3942 10.7243 9.8583 11.5904 9.8583 11.5904 10.7243 11.5291 9.9196 11.2184 9.8583 12.5076 11.8863 9.8583 8.9923 13.1754 12.8648 8.9923 8.1263 8.1263 7.2602 7.2602 5.5282 8.1263 5.5282 4.6342 4.6342 3.7282 8.9923 8.1263 3.7282 2.8641 9.8583 8.9923 9.8583 10.1874 9.2477 9.6463 11.8024 12.201 9.6463 9.2477 12.201 11.8024 11.3349 10.9364 9.8582 12.7002 11.6936 10.3953 8.9923 13.7821 13.2788 8.9923 7.5893 4.6414 4.6414 8.9923 7.5893 3.1924 10.3953 8.9923 10.3953 2.9792 1.6117 1.251 -3.6337 -0.3608 -3.3608 -4.8906 2.1392 4.1392 -2.3608 -1.8608 -1.8608 -0.8608 -0.8608 0.6392 -3.9444 -3.9444 -4.8949 1.1392 -3.7382 -5.6392 2.1392 0.6392 -4.4825 -5.433 2.6392 1.1392 2.1392 2.6392 3.6392 2.6392 4.1392 3.6392 2.1046 4.1739 2.6184 3.6392 5.1392 3.66 2.1151 4.1392 5.6392 5.1392 -2.6708 -1.7531 -2.4434 -2.4434 -1.7531 -0.2782 -0.9684 -0.9684 -0.2782 0.5316 1.2218 -5.3909 -3.1488 -6.2285 2.4492 0.0192 -4.3546 -5.8945 3.2592 0.8292 1.4846 4.7938 3.0192 5.4492 3.9721 3.8292 6.2592 5.4492 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 6 6 7 7 8 8 9 9 16 16 18 19 19 20 21 22 23 24 26 27 29 31 31 32 32 33 34 35 36 37 38 41 42 16 17 17 18 29 31 30 33 18 20 21 22 23 24 25 26 27 25 28 28 30 33 34 37 38 35 36 39 39 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 943 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FA1800000000000000000000000000001600000003C78C1820000000058B1F400001F00100000000C28C11E1431C0B3C81000A803246254008280242112200898203874988860E2C0D191942008689602C8C8271080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-[3-phenyl-7-(trifluoromethyl)-2-quinoxalinyl]phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[4-[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]benzyl]-4-piperidyl]-1H-benzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H28F3N5O/c35-34(36,37)25-14-15-27-29(20-25)39-32(31(38-27)23-6-2-1-3-7-23)24-12-10-22(11-13-24)21-41-18-16-26(17-19-41)42-30-9-5-4-8-28(30)40-33(42)43/h1-15,20,26H,16-19,21H2,(H,40,43) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMHQKBGBLYJBPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.22459502 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H28F3N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=CC(=C6)C(F)(F)F)N=C5C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=CC(=C6)C(F)(F)F)N=C5C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.22459502 43 0 0 0 0 0 0 0 1 -1