53383142 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 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 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 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 31 31 32 32 33 33 34 34 35 30 30 30 11 17 9 13 17 10 11 37 18 19 11 12 36 14 15 16 20 21 18 22 38 39 40 41 42 43 44 45 46 19 26 27 23 47 24 48 28 49 25 50 25 51 30 29 52 31 32 29 53 54 33 55 34 56 35 57 35 58 59 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 9 6 11 12 36 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 7.6301 8.9962 8.6301 2.934 6.3981 4.666 3.8 4.666 4.666 2.934 3.8 5.5321 3.8 2.068 3.434 2.434 5.5321 3.8 5.5321 5.5321 6.3981 2.9061 6.3981 7.2641 7.2641 2.9061 6.3981 2 2 8.1301 7.2641 6.3981 8.1301 7.2641 8.1301 4.1291 4.3369 1.758 1.531 2.378 2.897 3.744 3.9709 2.9709 2.124 1.897 4.9951 6.3981 2.9132 6.3981 7.801 2.9132 1.4643 1.4643 7.2641 5.8612 8.6671 7.2641 8.6671 -3.683 -3.317 -1.951 -0.817 0.183 0.183 -2.317 2.183 -0.817 -2.817 -1.317 -1.317 0.683 -3.317 -3.683 -1.951 0.683 1.683 1.683 -2.317 -0.817 0.1484 -2.817 -1.317 -2.317 2.2177 2.183 0.6622 1.7038 -2.817 1.683 3.183 2.183 3.683 3.183 -0.507 -2.627 -2.78 -3.627 -3.8539 -3.993 -4.22 -3.373 -1.641 -1.414 -2.261 -2.627 -0.197 -0.4716 -3.437 -1.007 2.8376 0.3501 2.0159 1.063 3.493 1.873 4.303 3.493 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 12 12 13 13 17 18 20 21 22 23 24 26 27 27 28 31 32 33 34 13 17 18 19 11 20 21 18 22 19 26 23 24 28 25 25 29 31 32 29 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 806 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000000000000003060C1000000000000815000001F00100000000CA8C1981432C083C00000A80325725400820000210200088801A874980860B2C095B1942008609600C8C8071888C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(2-oxo-3-phenyl-1-quinoxalinyl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-<I>tert</I>-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24F3N3O2/c1-26(2,3)32-24(34)23(18-13-15-19(16-14-18)27(28,29)30)33-21-12-8-7-11-20(21)31-22(25(33)35)17-9-5-4-6-10-17/h4-16,23H,1-3H3,(H,32,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JHVMILRIBDXHSS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.18206150 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.18206150 35 1 0 1 0 0 0 0 1 -1