56923423 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 16 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 27 33 28 14 18 7 14 45 13 17 18 8 9 34 10 35 36 11 37 38 12 39 40 12 41 42 43 44 14 15 46 16 19 21 22 24 25 20 23 47 27 48 49 26 50 51 52 53 26 54 28 55 29 56 57 31 30 30 58 59 32 60 33 61 62 1 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 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 13 6 14 15 46 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 60 61 62 10.7078 8.9282 5.4641 8.0622 4.5981 7.1962 3.732 3.732 2.866 2.866 2 2 6.3301 5.4641 6.3301 5.4641 7.1962 8.0622 7.1962 8.9282 5.4641 4.4641 7.1962 8.0622 6.3301 6.3301 9.7942 8.0622 6.3301 7.1962 9.8988 10.8769 11.3769 3.732 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 4.2882 6.8671 7.7331 9.3267 8.5297 4.9272 4.4641 3.8441 4.4641 7.7331 8.5991 5.7932 6.3301 5.7932 7.1962 9.438 11.1291 11.9935 0.1567 3.25 1.25 -1.25 -0.25 0.25 0.25 1.25 -0.25 1.75 0.25 1.25 -0.25 0.25 -1.25 -1.75 1.25 -0.25 -1.75 0.25 -2.75 -1.75 -2.75 1.75 1.75 -3.25 -0.25 2.75 2.75 3.25 -1.2445 -1.4524 -0.5864 -0.37 1.1423 1.8326 -0.7249 -0.7249 2.225 2.225 0.3577 -0.3326 1.8326 1.1423 -0.787 -0.56 -1.44 0.7249 0.7249 -3.06 -1.13 -1.75 -2.37 -3.06 1.44 1.44 -3.87 3.06 3.87 -1.6594 -2.0188 -0.5216 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 13 15 15 16 17 17 19 21 23 24 25 27 28 29 31 32 27 33 14 16 19 21 24 25 23 26 26 28 29 31 30 30 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 656 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31004000000000000000000000000001200000003060C000000000000001D000001F04100000000C28C5D80CB2C183C000088C0225525000830080210A10488899886488086032E095B1942008609600E8C8071888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-(3-fluoro-N-[2-(2-thienyl)acetyl]anilino)-2-(o-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-(3-fluoro-N-(1-oxo-2-thiophen-2-ylethyl)anilino)-2-(2-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclohexyl-2-(3-fluoro-<I>N</I>-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[(3-fluorophenyl)-(2-thiophen-2-ylethanoyl)amino]-2-(2-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-(3-fluoro-N-[2-(2-thienyl)acetyl]anilino)-2-(o-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29FN2O2S/c1-19-9-5-6-15-24(19)26(27(32)29-21-11-3-2-4-12-21)30(22-13-7-10-20(28)17-22)25(31)18-23-14-8-16-33-23/h5-10,13-17,21,26H,2-4,11-12,18H2,1H3,(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SPSSOXNPEUCMPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.19337751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29FN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CC4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CC4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.19337751 33 1 0 1 0 0 0 0 1 -1