56947234 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 17 16 16 9 9 9 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 6 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 24 24 25 25 27 27 28 29 29 30 30 31 31 32 32 33 33 26 7 8 11 20 23 28 35 35 35 19 34 35 14 17 19 23 45 23 27 15 19 36 16 37 38 18 39 40 18 41 42 43 44 21 22 24 46 25 47 26 48 26 49 28 29 50 30 31 32 51 33 52 34 53 34 54 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 14 11 19 15 36 2 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 10.1628 10.1628 5.7851 2 3.099 2.89 11.1628 9.1628 8.4307 3.989 10.1628 7.5647 6.5941 9.2967 9.2967 10.1628 11.0288 11.0288 8.4307 10.1628 11.0288 9.2967 6.6987 11.0288 9.2967 10.1628 5.616 5.116 5.2092 5.797 4.2147 5.3903 3.808 4.3958 2.9945 9.2967 9.0847 8.6862 10.5613 9.7642 11.2408 11.6394 11.6394 11.2408 7.5647 11.5657 8.7598 11.5657 8.7598 4.4994 6.4136 3.8503 5.7547 3.1914 -3.0222 0.9778 2.3846 -3.0878 -3.9778 -1.9888 0.9778 0.9778 0.9778 -2.8788 1.9778 2.4778 0.9833 2.4778 3.4778 3.9778 2.4778 3.4778 1.9778 -0.0222 -0.5222 -0.5222 1.9778 -1.5222 -1.5222 -2.0222 0.7754 1.6414 -0.1381 -0.9472 -0.2427 -1.8607 -1.1562 -1.9652 -2.9833 1.8578 4.0604 3.3702 4.4528 4.4528 1.8952 2.5855 3.3702 4.0604 3.0978 -0.2122 -0.2122 -1.8322 -1.8322 1.7062 -0.8824 0.2589 -2.3623 -1.221 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 13 13 14 20 20 21 22 24 25 27 29 29 30 31 32 33 23 28 23 27 19 21 22 24 25 26 26 28 30 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 829 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39806400000000000000000000000001600000003C608000000000000001D000001F06104000000C2EC5DE34B19792C8140AAC0325727470C2F8B9612F3909883DBE2E988C66B2A5BB3B9430286CD11388A82798D8830E20020000000000004004000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]-2-thiazolyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-(4-chlorophenyl)sulfonyl-<I>N</I>-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19ClF3N3O4S2/c23-15-6-10-17(11-7-15)35(31,32)29-12-2-1-3-19(29)20(30)28-21-27-18(13-34-21)14-4-8-16(9-5-14)33-22(24,25)26/h4-11,13,19H,1-3,12H2,(H,27,28,30)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZEUWICHUXQTSIG-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.0457606 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19ClF3N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN([C@H](C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(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 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.0457606 35 1 1 0 0 0 0 0 1 -1