67625614 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 17 17 17 9 8 8 8 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 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 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 34 35 35 35 37 37 37 38 39 39 40 40 41 41 42 42 31 36 80 43 11 15 18 29 13 18 23 12 29 49 15 21 26 12 13 16 14 17 44 45 18 46 47 19 48 24 25 27 28 20 50 51 22 52 53 22 54 55 56 57 30 58 59 31 60 32 61 35 62 63 33 64 34 65 37 39 40 36 36 66 38 67 38 68 69 70 71 72 73 74 75 41 76 42 77 43 78 43 79 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 11 5 12 13 16 3 1 12 9 11 14 17 3 1 15 5 10 19 48 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 5.3124 3.5803 0 11.3746 6.4017 9.6426 8.7765 7.9105 7.4105 5.2883 7.0445 7.9105 7.0445 8.7765 5.462 6.1784 8.7765 8.7765 4.696 3.7563 4.3486 3.5826 7.9105 6.1784 5.3124 6.0544 8.7765 9.6426 7.9105 8.7765 5.3124 4.4464 9.6426 10.5086 5.8807 4.4464 7.4105 10.5086 9.6426 8.7765 10.5086 9.6426 10.5086 6.4339 6.8324 9.3871 8.9886 5.5696 6.7999 4.386 5.1709 3.1363 3.6486 4.6586 3.8737 3.2726 3 7.2999 7.6984 6.7154 5.3124 6.3644 6.637 8.2396 9.6426 3.9095 9.6426 11.0455 6.4913 5.7731 5.2702 7.9474 7.1005 6.8736 11.0455 9.6426 8.2396 11.0455 9.6426 1 2.12 3.1201 4.4755 0.62 5.886 3.62 7.852 3.62 6.486 7.2129 5.12 5.62 4.12 5.12 6.2281 4.6201 6.12 4.12 5.5853 5.9273 7.5549 6.9121 2.62 3.62 5.12 7.8557 7.12 5.62 7.352 2.12 3.12 4.62 7.62 6.12 8.8405 3.6201 8.2181 7.12 2.62 1.12 2.12 0.62 1.12 4.2277 3.5374 5.0123 5.7026 5.6175 6.5938 5.0483 5.1868 5.9273 5.3167 8.0918 7.9534 7.449 6.7 2.7277 2.0374 3.31 5.74 7.3187 8.0677 7.43 5 4.93 8.24 5.81 8.9481 9.451 8.7328 8.5281 8.755 7.9081 7.43 3.24 0.81 2.43 0 4.4755 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 15 16 16 17 17 24 25 27 28 30 30 31 32 33 34 39 40 41 42 5 9 5 24 25 27 28 31 32 33 34 39 40 36 36 38 38 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 930 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07F31000600000000000000000000000000000000003C78C1020000000000015000001F02100000000CCEE1982E320083C00400880221521000820000200500088A41080E880A263A81F3198F300864D60198A807BAD9E28E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidyl)oxy]-1-[(4-fluorophenyl)methyl]-2-oxo-4-phenyl-4-piperidyl]acetamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidinyl)oxy]-1-[(4-fluorophenyl)methyl]-2-oxo-4-phenyl-4-piperidinyl]acetamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[(4-fluorophenyl)methyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[(4-fluorophenyl)methyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[(4-fluorophenyl)methyl]-2-oxidanylidene-4-phenyl-piperidin-4-yl]ethanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidyl)oxy]-1-(4-fluorobenzyl)-2-keto-4-phenyl-4-piperidyl]acetamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H36Cl2FN3O3.ClH/c1-3-38-18-8-7-11-31(38)42-33(26-14-17-28(34)29(35)19-26)22-39(21-24-12-15-27(36)16-13-24)30(41)20-32(33,37-23(2)40)25-9-5-4-6-10-25;/h4-6,9-10,12-17,19,31H,3,7-8,11,18,20-22H2,1-2H3,(H,37,40);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYHPABJJBCFDLA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.188453 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H37Cl3FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCCC1OC2(CN(C(=O)CC2(C3=CC=CC=C3)NC(=O)C)CC4=CC=C(C=C4)F)C5=CC(=C(C=C5)Cl)Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCCC1OC2(CN(C(=O)CC2(C3=CC=CC=C3)NC(=O)C)CC4=CC=C(C=C4)F)C5=CC(=C(C=C5)Cl)Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.188453 43 3 0 3 0 0 0 0 2 -1