44142745 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 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 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 15 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 33 33 34 35 36 36 36 37 37 38 38 40 14 19 21 39 9 13 14 17 18 21 19 25 58 28 39 67 10 11 41 11 42 43 44 45 15 16 19 46 47 48 49 20 17 50 51 18 52 53 54 55 56 57 22 23 24 26 59 27 60 29 30 31 32 28 61 28 62 37 63 38 64 34 65 35 66 34 35 36 68 69 39 70 71 40 72 40 73 74 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 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 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 62 63 64 65 66 67 68 69 70 71 72 73 74 10.6603 3.732 5.4641 7.1962 9.7942 4.5981 5.4641 6.3301 10.6603 11.6603 11.1603 4.5981 8.9282 9.7942 3.732 5.4641 3.732 5.4641 4.5981 8.9282 4.5981 8.0622 8.9282 3.732 5.4641 7.1962 8.0622 7.1962 3.732 2.866 6.3301 4.5981 5.4641 6.3301 4.5981 5.4641 2.866 2 6.3301 2 10.8207 11.7679 12.2429 11.6352 10.6853 5.135 9.2382 8.3913 8.6182 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 6.001 8.0622 9.4651 6.6592 8.0622 4.269 2.866 6.8671 4.0611 5.7932 6.8671 4.0611 5.252 4.8535 2.866 1.4631 1.4631 5.317 -1.683 -6.683 2.317 6.817 -5.183 -1.683 3.817 7.317 7.317 8.183 -3.183 7.317 5.817 -3.683 -3.683 -4.683 -4.683 -2.183 5.317 -6.183 5.817 4.317 -6.683 -0.683 5.317 3.817 4.317 -7.683 -6.183 -0.183 -0.183 1.317 0.817 0.817 2.317 -8.183 -6.683 2.817 -7.683 6.7181 6.7064 7.529 8.5815 8.5815 -2.873 7.8539 7.627 6.78 -3.1004 -3.7907 -3.7907 -3.1004 -4.5754 -5.2656 -5.2656 -4.5754 -1.993 6.437 4.007 5.627 3.197 -7.993 -5.563 -0.493 -0.493 4.127 1.127 1.127 2.8996 2.2093 -8.803 -6.373 -7.993 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 22 23 24 24 25 25 26 27 29 30 31 32 33 33 37 38 22 23 26 27 29 30 31 32 28 28 37 38 34 35 34 35 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 891 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000018000000000000003C60C1000000000000015000001E00100000000D28C1980432C083C000008802255250008200002502000888010864C8082032C09591842108609600C8C9871C89809E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxo-ethyl]phenyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-N-[4-[2-[4-[[cyclopropyl(methyl)amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-<I>N</I>-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-[[4-[cyclopropyl(methyl)carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]-1-(phenylcarbonyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzoyl-N-[4-[2-[4-[cyclopropyl(methyl)carbamoyl]anilino]-2-keto-ethyl]phenyl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H34N4O4/c1-35(28-15-16-28)31(39)25-9-13-26(14-10-25)33-29(37)21-22-7-11-27(12-8-22)34-30(38)23-17-19-36(20-18-23)32(40)24-5-3-2-4-6-24/h2-14,23,28H,15-21H2,1H3,(H,33,37)(H,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OAXOTQYTZPWIJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.25800558 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H34N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCN(CC4)C(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCN(CC4)C(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.25800558 40 0 0 0 0 0 0 0 1 -1