44142737 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 8 8 8 8 7 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 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 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 12 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 21 22 22 22 23 23 24 24 24 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 36 36 36 37 38 39 39 39 20 25 26 40 18 20 21 9 24 26 25 28 69 35 40 80 10 11 41 11 42 43 44 45 13 14 20 46 16 47 48 17 49 50 18 22 25 51 19 52 53 19 54 55 56 57 58 59 23 60 61 23 62 63 64 65 66 67 68 27 29 30 33 34 31 70 32 71 35 72 35 73 37 74 38 75 37 38 39 76 77 40 78 79 2 2 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 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 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 15 18 22 25 51 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 8.9282 7.1962 4.5981 5.4641 9.7942 2.866 8.0622 3.732 2.866 3.366 2.366 10.6603 10.6603 11.5263 8.9282 11.5263 12.3923 8.9282 12.3923 9.7942 10.6603 9.7942 10.6603 2 8.0622 3.732 3.732 7.1962 4.5981 2.866 4.5981 2.866 6.3301 7.1962 3.732 5.4641 5.4641 6.3301 4.5981 4.5981 3.4649 3.9486 3.4737 2.2584 1.7834 10.6603 10.0497 10.4482 11.9248 11.1278 8.9282 11.1278 11.9248 13.0029 12.6044 8.3176 8.7162 12.6044 13.0029 10.8723 11.2708 10.1928 9.3957 11.2708 10.8723 1.69 1.4631 2.31 8.5991 5.135 2.3291 5.135 2.3291 6.3301 7.7331 4.9272 6.3301 3.9875 4.386 3.1951 -6.433 -3.433 6.067 1.567 -4.933 6.067 -1.933 1.567 7.067 7.933 7.933 -6.433 -7.433 -5.933 -3.433 -7.933 -6.433 -4.433 -7.433 -5.933 -4.433 -2.933 -3.433 5.567 -2.933 5.567 4.567 -1.433 4.067 4.067 3.067 3.067 -1.933 -0.433 2.567 -0.433 -1.433 0.067 0.067 1.067 6.9065 7.721 8.5436 8.5436 7.721 -5.813 -7.3254 -8.0156 -5.4581 -5.4581 -2.813 -8.408 -8.408 -6.5407 -5.8504 -4.3254 -5.0156 -8.0156 -7.3254 -5.0156 -4.3254 -2.4581 -2.4581 -3.5407 -2.8504 6.1039 5.257 5.03 -1.623 4.377 4.377 2.757 2.757 -2.553 -0.123 -1.743 0.687 0.1746 -0.5156 1.257 3 8 8 8 8 8 8 8 8 8 8 8 8 15 27 27 28 28 29 30 31 32 33 34 36 36 25 29 30 33 34 31 32 35 35 37 38 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 899 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 2 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 00000371F07FB8000000000000000000000018000000000000003C60C1000000000000014000001E00100000000D28C1980432C083C000008802255250008200002502000888010864C808203AC0D591842108609600C8C9871889809E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxo-ethyl]phenyl]piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[cyclohexyl(oxo)methyl]-N-[4-[2-[4-[[cyclopropyl(methyl)amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(cyclohexanecarbonyl)-<I>N</I>-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclohexylcarbonyl-N-[4-[2-[[4-[cyclopropyl(methyl)carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(cyclohexanecarbonyl)-N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-keto-ethyl]phenyl]nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H40N4O4/c1-35(28-17-18-28)31(39)24-11-15-26(16-12-24)33-29(37)20-22-9-13-27(14-10-22)34-30(38)25-8-5-19-36(21-25)32(40)23-6-3-2-4-7-23/h9-16,23,25,28H,2-8,17-21H2,1H3,(H,33,37)(H,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFWOVITXGXGGIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.30495577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H40N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCCN(C4)C(=O)C5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCCN(C4)C(=O)C5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.30495577 40 1 0 1 0 0 0 0 1 -1