18677187 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 81 82 17 17 17 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 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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 23 23 24 24 24 25 25 26 26 27 27 28 29 29 29 30 31 31 33 33 34 34 35 35 36 36 37 37 38 39 39 39 40 40 40 30 32 82 17 25 22 28 14 15 16 21 24 28 22 66 67 11 12 13 41 19 20 22 14 42 43 15 44 45 46 47 48 49 18 50 51 18 21 23 52 53 54 55 56 57 58 59 60 61 26 27 25 62 63 64 65 30 68 31 69 29 33 70 71 32 32 72 34 35 36 73 37 74 38 39 38 40 75 76 77 78 79 80 81 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 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 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 17 4 18 21 23 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 81 82 11.7331 10.7331 0 9.5991 5.2331 6.135 6.7331 7.8671 3.7331 5.7331 5.2331 6.7331 5.2331 7.2331 5.7331 7.2331 8.7331 8.2331 4.3671 6.0991 7.8671 4.7331 9.2331 8.7331 9.5991 10.2331 8.7331 7.001 7.001 10.7331 9.2331 10.2331 6.135 6.135 5.269 5.269 4.403 4.403 5.269 3.5369 6.0431 7.3157 6.6254 4.7581 4.7581 7.708 7.708 5.1505 5.8408 6.6505 7.3408 8.8157 8.1254 4.0571 3.8301 4.6771 6.4091 6.636 5.7891 7.655 7.2565 8.3346 9.1316 9.8112 10.2097 3.4231 3.4231 10.5431 8.1131 7.2131 7.6116 8.9231 6.672 5.269 3.866 4.649 5.269 5.889 3.8469 3 3.2269 1 8.352 10.0841 6.0911 6.12 12.6822 5.12 8.352 5.12 11.8162 10.0841 10.9501 10.0841 9.2181 9.2181 8.352 7.486 6.62 7.486 10.4501 11.4501 6.12 11.8162 7.486 4.62 5.12 7.486 8.352 4.62 3.62 8.352 9.2181 9.2181 3.12 2.12 3.62 1.62 3.12 2.12 0.62 3.62 10.621 10.2962 10.6947 9.6166 8.8196 8.8196 9.6166 8.14 7.7415 7.274 6.8754 7.6981 8.0966 10.9871 10.1401 9.9132 10.9132 11.7601 11.9871 6.7026 6.0123 4.145 4.145 4.5374 5.2277 12.3531 11.2792 6.9491 8.352 3.0374 3.7277 9.755 1.81 4.24 1.81 0.62 0 0.62 4.1569 3.93 3.0831 6.0911 3 8 8 8 8 8 8 8 8 8 8 8 8 17 23 23 26 27 30 31 33 33 34 35 36 37 18 26 27 30 31 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 839 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 00000371F07B30000600000000000000000000000000000000003C7881000000000000014000001E02100000000F46E19826320083400400880221521000020000200500088A41080A880A263281B71987300026C60198A80798C9E08F84000220000000040800044000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]-4-piperidyl]-2-methyl-propanamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-4-piperidinyl]-2-methylpropanamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)ethanoyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methyl-propanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]-4-piperidyl]-2-methyl-propionamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H41Cl2N3O3.ClH/c1-21-15-22(2)17-23(16-21)18-28(37)36-13-14-39-31(20-36,25-5-6-26(32)27(33)19-25)9-12-35-10-7-24(8-11-35)30(3,4)29(34)38;/h5-6,15-17,19,24H,7-14,18,20H2,1-4H3,(H2,34,38);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FBDPDEKLEOCDEJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.229175 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H42Cl3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 611.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCC(CC3)C(C)(C)C(=O)N)C4=CC(=C(C=C4)Cl)Cl)C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCC(CC3)C(C)(C)C(=O)N)C4=CC(=C(C=C4)Cl)Cl)C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.229175 40 1 0 1 0 0 0 0 2 -1