67197525 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 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 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 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 18 19 20 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 36 36 37 38 38 38 14 49 21 10 13 15 15 20 19 21 26 11 14 39 12 40 41 13 42 43 44 45 46 47 16 17 48 19 23 21 22 24 25 20 50 28 29 27 30 51 52 53 54 55 56 57 58 59 33 34 31 60 32 61 36 62 35 38 35 63 37 64 66 67 68 65 37 69 1 1 1 1 1 1 2 1 1 1 2 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 10 7 11 14 39 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 69 8.1962 3 2 4 12.0007 5.5981 9.9282 8.1962 6.4641 10.8417 11.5109 11.0109 10.0327 11.0497 9.0622 9.0622 8.1962 4.732 7.3301 7.3301 5.5981 3.866 8.1962 4.232 5.232 6.4641 9.0622 3.866 3 7.3301 3 2.134 9.0622 9.9282 2.134 7.3301 8.1962 3 10.3599 12.0125 11.9257 10.8193 11.5773 9.4127 9.9679 10.9634 10.43 9.5991 12.1296 6.7932 3.6951 3.922 4.769 5.769 5.542 4.6951 7.0841 6.4641 5.8441 4.403 3 6.7932 1.597 9.5991 1.597 9.6182 10.4651 10.2382 6.7932 3.6012 3.6012 2.6012 2.6012 -0.7049 -1.8988 -2.3988 -2.3988 -0.3988 -1.992 -2.7352 -3.6012 -3.3933 -1.0139 -1.8988 -0.8988 -0.3988 -0.3988 -0.8988 -1.8988 -0.8988 0.1012 0.6012 -1.2648 0.4672 0.6012 1.1012 1.1012 -0.3988 1.1012 1.6012 0.1012 2.1012 0.6012 1.1012 2.1012 2.6012 2.6012 -1.6019 -3.0996 -2.2744 -4.1909 -3.8534 -3.3933 -4.0099 -0.3999 -0.9923 -0.5888 -0.0984 -2.2088 -0.9548 -1.8017 -1.5748 0.1572 1.0042 0.7772 0.6012 1.2212 0.6012 1.4112 -1.0188 0.7912 -0.2088 2.4112 1.4112 0.0643 0.2912 1.1382 2.4112 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 15 16 17 19 22 22 23 23 27 28 29 30 31 32 33 36 15 20 14 16 17 19 20 28 29 27 30 33 31 32 36 35 35 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 809 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00000800000E28E19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086C8602D8C8279898C28F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(4-fluoro-2-methylphenyl)-6-[(2<I>S</I>)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-<I>N</I>,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S)-2-methylolpyrrolidino]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31F4N3O2/c1-18-13-21(30)10-11-23(18)24-15-26(36-12-6-9-22(36)17-37)34-16-25(24)35(4)27(38)28(2,3)19-7-5-8-20(14-19)29(31,32)33/h5,7-8,10-11,13-16,22,37H,6,9,12,17H2,1-4H3/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FYYLCDXHQGJDEZ-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.23523989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H31F4N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)C(F)(F)F)N4CCCC4CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)C(F)(F)F)N4CCC[C@H]4CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.23523989 38 1 1 0 0 0 0 0 1 -1