53383964 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 9 9 9 8 8 8 8 8 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 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 1 1 1 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 19 20 20 20 23 23 23 24 24 24 26 27 27 27 28 28 29 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 38 38 38 21 27 21 22 26 31 25 15 22 24 25 29 60 13 14 15 21 13 16 19 20 39 40 17 41 42 18 18 43 44 22 23 45 46 47 48 49 50 51 52 25 53 54 26 55 56 28 57 58 59 30 61 32 62 63 31 64 65 33 34 35 66 36 67 37 38 37 68 69 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 11 13 15 14 21 2 1 17 14 23 22 45 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 8.9962 9.9962 10.9962 5.666 3.934 7.3981 7.4456 6.532 5.666 8.2641 4.8 3 3.9061 5.666 4.8 3 6.532 3.9061 2 2.5033 4.8 6.532 7.3981 5.666 7.3981 6.532 5.666 6.6366 8.2641 7.6147 8.1147 9.1301 9.1301 9.9962 9.9962 10.8622 10.8622 9.9962 4.3107 3.5124 6.0646 5.2675 2.3891 2.7909 6.532 3.9132 2.0024 1.38 1.9976 3.0415 2.1954 1.9652 7.6101 8.0087 5.0555 5.454 6.286 5.666 5.046 8.801 6.1758 8.052 7.6535 7.8669 8.7313 8.5932 9.9962 11.3991 11.3991 4.6012 5.6012 4.6012 0.1012 0.1012 -2.8988 -3.992 0.6012 -2.8988 0.6012 -1.3988 -1.378 -0.8641 -0.8988 -2.3988 -2.4196 -1.3988 -2.9334 -1.3741 -0.51 -0.3988 -2.3988 -0.8988 -3.8988 0.1012 -4.3988 1.1012 -5.3933 1.6012 -5.6012 -4.7352 2.1012 3.1012 1.6012 3.6012 2.1012 3.1012 4.6012 -0.3943 -0.3851 -0.4238 -0.4238 -2.3135 -3.0033 -0.7788 -3.5534 -0.7541 -1.3717 -1.9941 -0.2021 0.0281 -0.818 -1.4814 -0.7911 -3.7911 -4.4814 1.1012 1.7212 1.1012 0.2912 -5.8082 2.1838 1.4936 -6.1676 -4.6704 3.4112 0.9812 1.7912 3.4112 8 8 5 5 8 8 8 8 8 8 8 8 8 7 7 11 17 26 28 30 32 32 33 34 35 36 26 31 21 23 28 30 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 949 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800000000000000000000000000001200000003C408000000000000081C000001F00100000000F0CE19816320C83C004408802ADD2D8008208002422000888818E0CC80E263A84B53B873928E6D61198A9879DDFC28F00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3S,4aR)-1-(2-furylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aR)-1-(2-furanylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>S</I>,4<I>a</I><I>R</I>)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxidanylidene-3-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aR)-1-(2-furfuryl)-2-keto-3-[2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-6,6-dimethyl-3,4,5,7-tetrahydroquinoline-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H31F3N2O5/c1-26(2)10-9-22-27(17-26,25(36)37-3)14-19(24(35)33(22)16-21-8-5-11-38-21)13-23(34)32-15-18-6-4-7-20(12-18)28(29,30)31/h4-9,11-12,19H,10,13-17H2,1-3H3,(H,32,34)/t19-,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHODGSJSXRDMHG-XHCCPWGMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.21850658 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31F3N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC=C2C(C1)(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C(F)(F)F)C(=O)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC=C2[C@](C1)(C[C@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C(F)(F)F)C(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.21850658 38 2 2 0 0 0 0 0 1 -1