53300451 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 16 9 9 9 8 8 8 7 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 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 25 25 26 26 27 28 28 28 9 17 24 24 24 14 23 13 14 10 13 32 10 11 14 12 29 13 30 31 15 16 18 33 19 34 21 22 20 35 20 36 24 25 37 26 38 39 40 41 27 42 27 43 28 44 45 46 1 1 1 1 1 1 1 2 2 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 1 1 1 2 1 1 1 1 1 1 1 9 1 10 11 14 1 1 10 8 9 12 29 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 5.6542 7.051 8.051 6.051 5.8818 8.1388 4.5947 7.86 6.242 7.051 6.551 7.051 7.551 5.5728 7.917 6.185 4.7406 7.917 6.185 7.051 3.9316 4.6361 5.2127 7.051 3.0181 3.7225 2.9136 2 6.4986 6.6158 5.9445 8.4497 8.454 5.648 8.454 5.648 3.9964 5.1376 5.6735 4.7979 4.752 2.5165 3.6577 1.7478 1.4336 2.2522 0.7662 -4.0126 -3.0126 -3.0126 3.2694 3.3353 2.1105 1.5752 1.5752 0.9874 2.5263 -0.0126 2.5263 2.3184 -0.5126 -0.5126 0.3595 -1.5126 -1.5126 -2.0126 0.9473 -0.635 4.0126 -3.0126 0.5405 -1.0417 -0.454 -0.8607 0.706 3.1429 2.6552 1.3836 -0.2026 -0.2026 -1.8226 -1.8226 1.5638 -0.9995 4.4274 4.4733 3.5977 0.9049 -1.6583 -0.2943 -1.1129 -1.4271 5 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 15 16 17 17 18 19 21 22 25 26 14 12 15 16 18 19 21 22 20 20 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 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 00000371E07A3180400000000000000000000000000160000000306000000000000000014000001F04100000000C28C1D816320982C00408880221D2180082000020081008889908048808203AA09111842008669600A88807BFC8E08E5000000000000000A000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R,3R)-5-oxo-3-(p-tolylsulfanyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-3-[(4-methylphenyl)thio]-5-oxo-2-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>R</I>,3<I>R</I>)-3-(4-methylphenyl)sulfanyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxidanylidene-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-5-keto-3-(p-tolylthio)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18F3NO3S/c1-12-3-9-15(10-4-12)28-19(18(26)27-2)11-16(25)24-17(19)13-5-7-14(8-6-13)20(21,22)23/h3-10,17H,11H2,1-2H3,(H,24,25)/t17-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUIRZAPPDGQCLU-IEBWSBKVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.09594910 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18F3NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)SC2(CC(=O)NC2C3=CC=C(C=C3)C(F)(F)F)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S[C@@]2(CC(=O)N[C@@H]2C3=CC=C(C=C3)C(F)(F)F)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.09594910 28 2 2 0 0 0 0 0 1 -1