44216236 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 17 9 9 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 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 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 28 29 30 30 33 33 33 34 34 34 35 35 36 36 37 38 38 39 39 40 40 41 37 31 31 31 32 32 32 16 35 68 36 69 16 21 26 27 33 34 27 29 15 16 17 18 19 20 42 43 44 45 46 47 22 48 23 49 24 29 25 32 25 31 28 30 50 51 52 53 28 54 55 37 38 35 56 57 36 58 59 60 61 62 63 39 40 64 41 65 41 66 67 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 8.0622 2 3.366 2.366 7.1962 5.8301 6.8301 3.732 3.732 7.1962 5.4641 5.4641 4.5981 4.5981 4.5981 4.5981 5.5981 3.5981 5.4641 3.732 5.4641 5.4641 3.732 6.3301 4.5981 6.3301 5.4641 6.3301 4.5981 7.1962 2.866 6.3301 4.5981 6.3301 4.5981 6.3301 8.0622 7.1962 8.9282 8.0622 8.9282 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 6.001 3.1951 4.5981 6.0201 6.8671 6.6401 6.8671 4.0611 3.9875 4.386 6.5422 6.9407 5.2087 4.8101 6.1181 5.7196 6.6592 9.4651 8.0622 9.4651 3.732 7.1962 1.873 -5.627 -5.993 -4.261 -5.627 -5.993 -4.261 -0.627 5.373 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 2.373 1.873 0.873 0.373 -5.127 -5.127 3.873 3.873 4.873 4.873 0.873 -0.627 0.373 -1.127 -0.627 -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 3.9807 3.2904 3.2904 3.9807 4.7654 5.4556 5.4556 4.7654 -0.937 0.683 -1.747 -0.937 5.993 5.993 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 15 19 20 21 21 22 23 24 27 30 30 37 38 39 40 27 29 19 20 22 23 24 29 25 25 28 28 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 833 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31C00400000000000000000000000000000000003C608000000000000001D000001F02000800000E0AE19A363FF093081200A8023777740082802931172009D8213876988A7072C19F91942008688602D8C8271888C08F80000200000100000000040000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H28ClF6N3O3/c1-26(2,17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)25(41)37(3)23-16-36-24(38(8-10-39)9-11-40)15-21(23)20-6-4-5-7-22(20)29/h4-7,12-16,39-40H,8-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YWZQUYZSHQQYRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 603.1723384 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H28ClF6N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 604.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N(CCO)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N(CCO)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 603.1723384 41 0 0 0 0 0 0 0 1 -1