70262508 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 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 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 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 22 24 24 25 25 26 26 27 27 28 28 29 31 31 31 32 32 33 33 34 34 35 35 35 36 37 23 23 23 13 30 38 10 13 44 30 31 60 38 65 66 11 12 39 12 40 41 42 43 14 17 21 16 18 20 45 17 46 47 19 22 23 22 48 49 50 51 24 53 52 25 26 27 54 28 55 29 56 29 57 30 32 58 59 33 34 36 61 37 62 36 37 38 63 64 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 15 16 18 20 45 3 1 14 13 17 21 53 24 2 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 13.9292 12.9292 11.9292 14.6613 8.5991 3.403 13.7953 7.7331 2.5369 14.6613 15.6613 15.1613 13.7953 12.9292 12.0632 12.0632 12.9292 12.9292 13.7953 11.1972 12.0632 13.7953 12.9292 11.1972 10.3312 11.1972 9.4651 10.3312 9.4651 8.5991 6.8671 6.001 5.135 6.001 4.269 4.269 5.135 3.403 14.2229 15.769 16.2439 15.6362 14.6863 13.2583 12.0632 11.8512 11.4526 14.3322 10.8872 10.6603 11.5072 14.3322 12.0632 10.3312 11.7341 8.9282 10.3312 6.4685 7.2656 7.7331 5.135 6.538 3.732 5.135 2 2.5369 -2.933 -3.933 -2.933 1.067 -1.433 2.567 2.567 0.067 1.067 3.067 3.067 3.933 1.567 1.067 -1.433 -0.433 0.067 -1.933 -0.433 -1.933 1.567 -1.433 -2.933 1.067 1.567 0.067 1.067 -0.433 0.067 -0.433 -0.433 0.067 -0.433 1.067 1.067 0.067 1.567 1.567 3.5054 2.4564 3.279 4.3315 4.3315 2.877 -2.053 0.1496 -0.5407 -0.123 -1.3961 -2.243 -2.47 -1.743 2.187 2.187 -0.243 1.377 -1.053 -0.908 -0.908 0.687 -1.053 1.377 -0.243 2.187 1.377 0.447 3 8 8 8 8 8 8 8 8 8 8 8 8 15 24 24 25 26 27 28 32 32 33 34 35 35 20 25 26 27 28 29 29 33 34 36 37 36 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 996 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180000000000000000000001800000000000000306080000000000000014000001F00100000000D28C19814320082C000008802215210008200002400000888810804C80820328095118421086096008889871888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[4-[(E)-3-(cyclopropylamino)-2-[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3-oxo-prop-1-enyl]benzoyl]amino]methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[[4-[(E)-3-(cyclopropylamino)-2-[5-methyl-4-(trifluoromethyl)-1-cyclohexa-1,3-dienyl]-3-oxoprop-1-enyl]phenyl]-oxomethyl]amino]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[4-[(<I>E</I>)-3-(cyclopropylamino)-2-[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[4-[(E)-3-(cyclopropylamino)-2-[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[4-[(E)-3-(cyclopropylamino)-2-[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3-oxidanylidene-prop-1-enyl]phenyl]carbonylamino]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[4-[(E)-3-(cyclopropylamino)-3-keto-2-[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]prop-1-enyl]benzoyl]amino]methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H28F3N3O3/c1-17-14-22(10-13-25(17)29(30,31)32)24(28(38)35-23-11-12-23)15-18-2-8-21(9-3-18)27(37)34-16-19-4-6-20(7-5-19)26(33)36/h2-10,13,15,17,23H,11-12,14,16H2,1H3,(H2,33,36)(H,34,37)(H,35,38)/b24-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXRXBHUEPMHBJF-BUVRLJJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.20827625 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H28F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(=CC=C1C(F)(F)F)C(=CC2=CC=C(C=C2)C(=O)NCC3=CC=C(C=C3)C(=O)N)C(=O)NC4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(=CC=C1C(F)(F)F)/C(=C\C2=CC=C(C=C2)C(=O)NCC3=CC=C(C=C3)C(=O)N)/C(=O)NC4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.20827625 38 1 0 1 1 1 0 0 1 -1