67195702 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 70 9 9 9 9 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 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 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 20 21 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 37 38 39 39 39 13 48 15 50 22 11 14 16 16 21 19 22 27 12 15 40 13 41 42 14 43 44 45 46 47 17 18 49 19 23 21 22 24 25 26 51 28 30 29 31 52 53 54 55 56 57 58 59 60 33 35 32 61 36 63 34 62 37 39 38 64 37 65 66 67 68 38 69 70 1 1 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 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 11 8 12 15 40 1 1 13 5 14 12 43 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 70 8.1962 3 2 4 12.5054 9.4975 5.5981 9.9282 8.1962 6.4641 10.0327 11.0109 11.5109 10.8417 9.2896 9.0622 9.0622 8.1962 7.3301 4.732 7.3301 5.5981 8.1962 3.866 4.232 5.232 6.4641 9.0622 3.866 7.3301 3 3 9.0622 2.134 9.9282 7.3301 2.134 8.1962 3 9.4539 10.8193 11.5773 11.7331 11.3433 10.5317 8.961 8.7147 12.8698 9.5991 9.0368 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 9.5991 1.597 9.6182 10.4651 10.2382 6.7932 1.597 4.5283 4.5283 3.5283 3.5283 -1.7036 -4.1135 -0.9717 -1.4717 -1.4717 0.5283 -2.4662 -2.6741 -1.8081 -1.0649 -3.1353 -0.9717 0.0283 0.5283 0.0283 0.5283 -0.9717 0.0283 1.5283 1.0283 -0.3377 1.3944 1.5283 2.0283 2.0283 2.0283 0.5283 2.5283 3.0283 1.0283 1.5283 3.0283 2.0283 3.5283 3.5283 -2.244 -3.2638 -2.9263 -1.2293 -0.7005 -0.528 -2.6095 -3.3676 -2.2051 0.3383 -4.5283 -1.2817 -0.0277 -0.8746 -0.6477 1.0844 1.9313 1.7044 1.5283 2.1483 1.5283 2.3383 -0.0917 1.7183 3.3383 0.7183 0.9914 1.2183 2.0653 3.3383 2.3383 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 13 16 17 18 19 23 23 24 24 28 29 30 31 32 33 34 36 16 21 15 5 17 18 19 21 28 30 29 31 33 32 36 34 37 38 37 38 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 843 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00000800000E3CE19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086E8602D8C827D898C28F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S,4R)-4-hydroxy-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,4R)-4-hydroxy-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>,4<I>R</I>)-4-hydroxy-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,4R)-4-hydroxy-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,4R)-2-(hydroxymethyl)-4-oxidanyl-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,4R)-4-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31F4N3O3/c1-17-10-20(30)8-9-23(17)24-13-26(36-15-22(38)12-21(36)16-37)34-14-25(24)35(4)27(39)28(2,3)18-6-5-7-19(11-18)29(31,32)33/h5-11,13-14,21-22,37-38H,12,15-16H2,1-4H3/t21-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUUACTFXVMDDFU-FCHUYYIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.23015451 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H31F4N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.6 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)N4CC(CC4CO)O 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)N4C[C@@H](C[C@H]4CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.23015451 39 2 2 0 0 0 0 0 1 -1