49791050 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 17 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 26 29 29 29 10 12 14 12 17 14 18 34 10 11 30 31 14 32 12 13 15 16 19 20 17 33 35 21 22 24 36 25 37 23 38 27 39 28 29 26 40 26 41 28 42 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 10 5 9 14 32 3 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 2.866 10.2619 10.6279 8.8958 4.6783 6.7619 2.866 6.7619 4.6783 5.2619 3.732 3.732 2.866 6.2619 2.866 2 2 7.7619 2 3.732 8.2619 8.2619 9.2619 2 3.732 2.866 9.2619 9.7619 9.7619 5.2156 4.4272 5.5436 1.4631 6.4519 1.4631 1.4631 4.269 7.9519 7.9519 1.4631 4.269 9.5719 10.3819 3.366 0.0981 -1.268 -0.2679 -2.4387 -0.7679 -2.634 -2.5 -0.8292 -1.634 -1.134 -2.134 -0.634 -1.634 0.366 -1.134 -2.134 -2.5 0.866 0.866 -1.634 -3.366 -1.634 1.866 1.866 2.366 -3.366 -2.5 -0.7679 -0.52 -0.2623 -2.1863 -0.824 -3.0369 -2.444 0.556 0.556 -1.097 -3.903 2.176 2.176 -3.903 -2.5 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 11 13 15 15 16 18 18 19 20 21 22 23 24 25 27 12 17 14 12 13 16 19 20 17 21 22 24 25 23 27 28 26 26 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31800400000000000000000000000001200000003C608000000000005801D000001F02100000000C1EE19A363CC492C81400A8023577540282882031272008D8217C6E980E2672C5B39F8F3828E4D411D8E807B8DDF28E84000040000000000800008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-<I>N</I>-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H14ClF3N2O2/c22-14-6-4-12(5-7-14)16-8-9-26-20-17(16)11-18(29-20)19(28)27-15-3-1-2-13(10-15)21(23,24)25/h1-10,18H,11H2,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 URYVWVBYUQILFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.0695899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H14ClF3N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC2=NC=CC(=C21)C3=CC=C(C=C3)Cl)C(=O)NC4=CC=CC(=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC2=NC=CC(=C21)C3=CC=C(C=C3)Cl)C(=O)NC4=CC=CC(=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.0695899 29 1 0 1 0 0 0 0 1 -1