1469444 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 17 16 9 9 9 8 8 7 7 7 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 2 2 2 2 3 4 5 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 6 7 8 19 28 28 28 14 15 11 16 17 17 18 12 13 30 14 31 32 15 33 34 35 36 37 38 18 20 39 21 24 25 22 40 23 41 23 42 28 26 43 27 44 29 45 29 46 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 8.8956 7.653 2 2.366 3.366 8.6035 6.7024 7.3423 6.4103 6.4103 6.721 6.0531 7.6995 6.3638 8.0102 5.4641 6.9939 5.4641 7.9636 4.5981 4.5981 3.732 3.732 7.2958 8.9421 7.6064 9.2528 2.866 8.585 6.1143 5.5062 5.6706 7.7201 8.3133 6.3432 5.75 8.5571 8.3927 7.6139 4.5981 4.5981 3.1951 6.6891 9.3562 7.1924 9.8595 5.1375 1.3354 -4.7714 -3.4054 -5.1375 1.0247 1.646 0.3849 -2.4667 -4.0762 -1.5162 -0.7719 -1.31 0.1786 -0.3594 -2.7714 -3.2714 -3.7714 2.2859 -2.2714 -4.2714 -2.7714 -3.7714 3.0302 2.4921 3.9807 3.4426 -4.2714 4.1869 -1.644 -0.4799 -1.2598 -1.9296 -1.3973 0.7983 0.266 -0.6515 0.1285 -3.2714 -1.6514 -4.8914 -2.4614 2.9023 2.0306 4.4422 3.5705 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 16 16 18 19 19 20 21 22 24 25 26 27 16 17 17 18 18 20 21 24 25 22 23 23 26 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 671 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31804400000000000000000000000001600000003C608000000000005801F400001D06004000000C2AC15E3435D1B70C1002A00324636470C2803D3117A009D8383876988868A2C1DB91942008688002C8C8271080000E08020040000000201004008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(4-chlorophenyl)sulfonyl-4-piperidyl]-5-(trifluoromethyl)benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(4-chlorophenyl)sulfonyl-4-piperidinyl]-5-(trifluoromethyl)benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(4-chlorophenyl)sulfonyl-4-piperidyl]-5-(trifluoromethyl)benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17ClF3N3O2S/c20-14-2-4-16(5-3-14)29(27,28)25-9-7-15(8-10-25)26-12-24-17-11-13(19(21,22)23)1-6-18(17)26/h1-6,11-12,15H,7-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PGPVELVARLLHIB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.0682101 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17ClF3N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1N2C=NC3=C2C=CC(=C3)C(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1N2C=NC3=C2C=CC(=C3)C(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.0682101 29 0 0 0 0 0 0 0 1 -1