70697702 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 17 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 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 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 20 20 20 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 39 39 40 40 41 38 42 42 42 19 20 59 21 14 15 18 16 17 19 11 19 23 13 21 30 54 22 16 43 44 17 45 46 47 48 49 50 21 51 52 22 24 25 23 53 26 28 27 29 31 55 32 56 33 57 34 58 37 38 35 60 36 61 35 62 36 63 64 65 39 66 40 41 42 41 67 68 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 9.506 5.1758 6.5419 5.5419 2.5778 5.3406 6.0419 6.0419 4.3098 3.4438 2.6348 7.7739 2.9438 6.0419 5.1758 5.1758 4.3098 6.9079 3.4438 4.5316 6.9079 3.9438 4.2528 5.1194 3.7226 4.7126 2.809 6.1139 3.8271 7.7739 5.3004 2 6.7017 3.0181 6.2949 2.1045 6.9079 8.64 6.9079 8.64 7.7739 6.0419 6.6524 6.2539 4.7773 5.5744 5.5744 4.7773 3.6992 4.0978 7.5185 7.12 4.8425 8.3109 4.096 2.7442 6.3661 4.3935 5.907 5.0482 1.4336 7.3183 3.0829 6.6594 1.6029 6.371 9.1769 7.7739 -3.7567 -6.2567 -6.6227 -4.8907 0.2433 3.5034 -2.7567 -0.7567 0.2433 1.7433 2.3311 -2.7567 3.2821 0.2433 -1.2567 0.7433 -0.7567 -1.2567 0.7433 4.0912 -2.2567 3.2821 2.3311 4.9002 4.6789 5.8137 4.2722 4.7956 5.6735 -3.7567 6.6227 4.86 5.6047 6.2612 6.5182 5.8545 -4.2567 -4.2567 -5.2567 -5.2567 -5.7567 -5.7567 0.1356 0.8259 -1.7316 -1.7316 1.2182 1.2182 -0.649 -1.3393 -1.3644 -0.6741 2.1395 -2.4467 5.8785 3.6556 4.2292 5.9256 3.7555 7.1891 4.6078 5.5399 6.8778 7.0198 6.2189 -3.9467 -5.5667 -6.3767 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 13 22 24 24 25 25 26 27 28 29 30 30 31 32 33 34 37 38 39 40 11 23 13 22 23 26 28 27 29 31 32 33 34 37 38 35 36 35 36 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 907 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800400000000000000000000000001600000003C60C100000000000001D400001F02180800000C4EC19E343DC093C80200AA03357754048204043197001E9800B87E888A6622C193B1D470086ED603C8D82790C0E00E84000040000000100800008000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[4-[hydroxy(diphenyl)methyl]triazole-1-carbonyl]piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[4-[hydroxy(diphenyl)methyl]-1-triazolyl]-oxomethyl]-1-piperazinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[4-[hydroxy(diphenyl)methyl]triazole-1-carbonyl]piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[4-[hydroxy(diphenyl)methyl]triazole-1-carbonyl]piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[4-[[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-1-yl]carbonyl]piperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[4-[hydroxy(diphenyl)methyl]triazole-1-carbonyl]piperazino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H26ClF3N6O3/c30-23-12-11-22(29(31,32)33)17-24(23)34-26(40)19-37-13-15-38(16-14-37)27(41)39-18-25(35-36-39)28(42,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17-18,42H,13-16,19H2,(H,34,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KIKXJTBLKZHEPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.1707009 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H26ClF3N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3C=C(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)N3C=C(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.1707009 42 0 0 0 0 0 0 0 1 -1