51752502 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 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 9 18 29 13 7 10 13 9 14 37 8 9 33 11 12 18 34 35 15 20 19 36 21 16 38 39 17 40 22 41 42 19 23 24 43 44 45 46 26 27 25 47 48 49 50 51 28 52 53 54 55 30 56 31 57 29 58 59 32 60 32 61 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 7 5 8 9 33 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 10.2694 2.866 5.2469 6.3301 5.4641 3.732 4.5981 4.5981 3.732 5.4641 3.732 5.4641 6.3301 2.866 3.732 2.866 4.5981 5.8061 5.4641 2.866 7.3149 2 4.5981 6.7674 2 7.657 7.9577 6.8023 5.8626 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 3.9781 4.5981 5.2181 7.256 2.62 2 1.38 7.2584 7.7457 7.3163 5.6917 8.8538 9.3411 -0.9446 -0.25 3.0187 -1.25 0.25 1.25 -0.25 -1.25 0.25 1.25 -1.75 -1.75 -0.25 1.75 -2.75 2.75 -3.25 2.1897 -2.75 -1.25 -0.4236 3.25 -4.25 2.4653 4.25 -1.3633 0.3424 3.4647 3.8067 -1.537 0.1687 -0.7709 0.37 1.6755 1.1423 -1.44 1.56 1.8577 1.1674 -3.06 2.6423 3.3326 -3.06 -0.7131 -0.94 -1.7869 3.3577 2.6674 -4.25 -4.87 -4.25 2.0836 4.25 4.87 4.25 -1.8383 0.925 3.8114 4.4027 -2.1196 0.6437 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 8 8 11 12 15 17 18 21 21 24 26 27 28 30 31 18 29 5 11 12 15 19 17 19 24 26 27 28 30 31 29 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 608 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 00000371E07B310000000000000000000000000000012000000030600000000000000001D000001F00100000000C2CE1980E320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-4-fluoro-N-(2-furylmethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-N-(2-furanylmethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>S</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-<I>N</I>-(furan-2-ylmethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-4-fluoranyl-N-(furan-2-ylmethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-4-fluoro-N-(2-furfuryl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H29FN2O3/c1-4-5-14-28-25(30)24(23-13-8-18(2)16-19(23)3)29(17-22-7-6-15-32-22)26(31)20-9-11-21(27)12-10-20/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,28,30)/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LLDMNTPOAKXPHJ-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.21622095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H29FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 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=CO2)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=CO2)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 2021.05.07 436.21622095 32 1 1 0 0 0 0 0 1 -1