10120166 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 9 9 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 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 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 31 31 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 38 39 39 29 29 29 30 30 30 14 39 68 14 19 24 28 33 35 27 28 13 14 15 16 17 18 40 41 42 43 44 45 20 46 21 47 22 27 23 30 23 29 25 26 48 49 50 51 31 32 28 52 53 34 36 37 54 39 55 56 38 57 58 59 60 61 62 63 38 64 65 66 67 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 5.8301 7.1962 6.8301 2 3.366 2.366 3.732 3.732 5.4641 5.4641 4.5981 4.5981 4.5981 4.5981 5.5981 3.5981 3.732 5.4641 5.4641 3.732 5.4641 6.3301 4.5981 6.3301 7.1962 6.3301 4.5981 5.4641 6.3301 2.866 8.0622 7.1962 4.5981 8.9282 6.3301 8.0622 8.0622 8.9282 4.5981 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 3.1951 6.001 4.5981 6.0201 6.8671 6.6401 6.8671 4.0611 6.6592 3.9875 4.386 9.4651 6.6401 6.8671 6.0201 8.6822 8.0622 7.4422 8.0622 9.4651 5.2087 4.8101 3.732 -5.993 -5.627 -4.261 -5.627 -5.993 -4.261 -0.627 5.373 -0.627 3.373 1.873 -2.127 -3.127 -1.127 -2.127 -2.127 -3.627 -3.627 0.373 -4.627 -4.627 0.873 -5.127 -1.127 0.373 1.873 0.873 2.373 -5.127 -5.127 0.873 -0.627 3.873 0.373 3.873 1.873 -1.127 -0.627 4.873 -2.747 -2.127 -1.507 -1.507 -2.127 -2.747 -3.317 -3.317 -5.747 -1.6639 -1.437 -0.5901 2.183 0.563 -0.937 3.9807 3.2904 0.683 3.3361 4.183 4.41 1.873 2.493 1.873 -1.747 -0.937 4.7654 5.4556 5.993 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 17 18 19 19 20 21 22 25 25 26 31 32 34 37 27 28 17 18 20 21 22 27 23 23 26 31 32 28 34 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 798 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31C00000000000000000000000000000000000003C608000000000000001D000001F00000800000E08E19A163FF093081200A8023777740082802931122009D8213874988A7072C09D91942008688602D8C8271888C08F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[6-[2-hydroxyethyl(methyl)amino]-4-(2-methylphenyl)pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H29F6N3O2/c1-17-8-6-7-9-21(17)22-15-24(36(4)10-11-38)35-16-23(22)37(5)25(39)26(2,3)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h6-9,12-16,38H,10-11H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWQYMFHSVCMCNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 553.21639615 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H29F6N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 553.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N(C)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N(C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 553.21639615 39 0 0 0 0 0 0 0 1 -1