60159415 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 17 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 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 26 27 25 24 13 21 12 15 39 16 21 42 8 9 10 11 12 28 29 13 30 31 32 33 34 35 36 37 14 14 38 16 17 18 19 40 20 41 20 43 44 22 23 24 25 45 26 27 27 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 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 7.3301 3.866 5.5981 3 3.866 3.866 3 3 3.866 2.5 2 3.866 4.732 4.732 4.732 4.732 5.5981 5.5981 6.4641 6.4641 3.866 4.732 5.5981 4.732 6.4641 5.5981 6.4641 2.788 2.3894 3.4675 4.2646 1.9631 2.19 3.0369 2 1.38 2 5.269 3.3291 5.5981 5.5981 3.3291 7.001 7.001 5.5981 5.5981 7.001 2.183 4.183 -3.817 2.683 -0.817 1.183 -3.317 -2.317 -3.817 -4.183 -3.317 -1.817 -3.317 -2.317 -0.317 0.683 -0.817 1.183 -0.317 0.683 2.183 2.683 2.183 3.683 2.683 4.183 3.683 -1.7344 -2.4247 -4.2919 -4.2919 -3.873 -4.72 -4.493 -2.697 -3.317 -3.937 -2.007 -0.507 -1.437 1.803 0.873 -0.627 0.993 1.563 4.803 3.993 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 22 22 23 24 25 26 16 17 18 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3100040000000000000000000000000000000000306080000000000000014000001F02100000000E0E81982832C082C000008802A55250008200002507000888010076C8086032C19791942108609400C8C9C71889008F00000020000000200000004000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[(5,5-dimethyl-3-oxo-cyclohexen-1-yl)amino]phenyl]-2-fluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)amino]phenyl]-2-fluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-<I>N</I>-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-2-fluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-2-fluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-N-[2-[(5,5-dimethyl-3-oxidanylidene-cyclohexen-1-yl)amino]phenyl]-2-fluoranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-fluoro-N-[2-[(3-keto-5,5-dimethyl-cyclohexen-1-yl)amino]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20ClFN2O2/c1-21(2)11-14(10-15(26)12-21)24-18-5-3-4-6-19(18)25-20(27)16-9-13(22)7-8-17(16)23/h3-10,24H,11-12H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MFNUHVXKAWYNCQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.1197337 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20ClFN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(=CC(=O)C1)NC2=CC=CC=C2NC(=O)C3=C(C=CC(=C3)Cl)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(=CC(=O)C1)NC2=CC=CC=C2NC(=O)C3=C(C=CC(=C3)Cl)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.1197337 27 0 0 0 0 0 0 0 1 -1