51843002 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 9 8 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 15 25 10 13 7 9 13 10 14 38 8 10 34 11 12 15 35 36 16 20 19 37 21 17 39 40 23 18 41 22 42 43 19 24 44 45 46 47 27 28 29 48 49 26 50 51 52 53 26 30 54 31 55 32 56 57 58 59 60 61 62 33 63 33 64 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 7 5 10 8 34 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 10.2694 5.2469 2.866 6.3301 5.4641 3.732 4.5981 4.5981 5.4641 3.732 3.732 5.4641 6.3301 2.866 5.8061 3.732 2.866 4.5981 5.4641 2.866 7.3149 2 6.7674 4.5981 5.8626 6.8023 7.657 7.9577 2 5.587 8.6418 8.9425 9.2846 4.5981 5.0131 6.0747 6.001 4.269 2.2554 2.654 3.1951 3.4766 3.0781 6.001 3.176 2.3291 2.556 1.3894 1.788 7.256 3.9781 4.5981 5.2181 7.3163 7.2584 7.7457 2.62 2 1.38 6.1829 5.4161 4.991 8.8538 9.3411 -1.2036 2.7597 -0.509 -1.509 -0.009 0.991 -0.509 -1.509 0.991 -0.009 -2.009 -2.009 -0.509 1.491 1.9307 -3.009 2.491 -3.509 -3.009 -1.509 -0.6826 2.991 2.2063 -4.509 3.5477 3.2057 -1.6223 0.0834 3.991 4.509 -1.796 -0.0903 -1.03 0.111 1.4165 0.8833 -1.699 1.301 1.5987 0.9084 -3.319 2.3833 3.0736 -3.319 -0.9721 -1.199 -2.0459 3.0987 2.4084 1.8246 -4.509 -5.129 -4.509 3.5524 -2.0973 0.666 3.991 4.611 3.991 4.6799 5.105 4.3381 -2.3786 0.3847 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 8 8 11 12 15 16 18 21 21 23 25 27 28 31 32 15 25 5 11 12 16 19 23 18 19 27 28 26 26 31 32 33 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310000000000000000000000000000012000000030600000000000000001D000001F00100000000C2CC1980C320483C004408802A15210008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-4-fluoro-N-[(5-methyl-2-furyl)methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-N-[(5-methyl-2-furanyl)methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-<I>N</I>-[(5-methylfuran-2-yl)methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-4-fluoranyl-N-[(5-methylfuran-2-yl)methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-4-fluoro-N-[(5-methyl-2-furyl)methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H31FN2O3/c1-5-6-15-29-26(31)25(24-14-7-18(2)16-19(24)3)30(17-23-13-8-20(4)33-23)27(32)21-9-11-22(28)12-10-21/h7-14,16,25H,5-6,15,17H2,1-4H3,(H,29,31)/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CWONPTFBVHLVSN-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.23187102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H31FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=C(O2)C)C(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=C(O2)C)C(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.23187102 33 1 1 0 0 0 0 0 1 -1