18677196 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 83 84 85 86 17 17 17 17 9 9 9 9 9 9 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 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 6 7 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 31 32 32 33 34 34 35 35 36 36 36 37 38 38 40 40 41 41 42 42 43 43 44 44 45 37 39 85 86 46 46 46 47 47 47 25 32 33 16 19 20 21 22 27 29 31 33 17 18 48 23 49 50 24 51 52 21 53 54 22 55 56 57 58 59 60 26 61 62 26 63 64 28 29 30 65 66 28 67 68 69 70 71 72 34 35 32 73 74 75 76 36 37 77 38 78 40 79 80 39 39 81 41 42 43 82 44 83 45 47 45 46 84 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 25 11 28 29 30 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 83 84 85 86 12.0622 11.0622 0 14.0622 3 3.366 4.366 5.5981 6.5981 4.5981 9.9282 6.4641 6.0622 7.0622 8.1962 5.5622 6.0622 4.5622 7.0622 5.5622 7.5622 6.0622 5.5622 4.0622 9.0622 4.5622 7.5622 8.5622 8.1962 9.5622 9.0622 9.9282 7.3301 10.5622 9.0622 7.3301 11.0622 9.5622 10.5622 6.4641 6.4641 5.5981 5.5981 4.732 4.732 3.866 5.5981 5.2522 6.5371 6.5371 3.9796 4.6698 7.6448 6.9545 5.0872 5.0872 8.0371 8.0371 5.4796 6.1698 6.1448 5.4545 3.5872 3.5872 4.6698 3.9796 6.9796 7.6698 9.1448 8.4545 7.9841 7.5856 8.6636 9.4607 10.1403 10.5388 10.8722 8.4422 7.5422 7.9407 9.2522 7.001 5.5981 4.1951 1 15.0622 8.732 10.4641 6.5864 6.5864 4.5 3.134 4.866 0 1 1 6.5 5.5 10.4641 8.732 5.5 11.3301 12.1962 11.3301 10.4641 9.5981 9.5981 8.732 13.0622 12.1962 7 13.0622 7.866 7.866 6.5 7.866 5 5.5 5 7.866 8.732 4 8.732 9.5981 9.5981 3.5 2.5 4 2 3.5 2.5 4 1 10.7932 11.7976 12.5947 11.1181 10.7195 10.6762 11.0747 9.9966 9.1996 9.1996 9.9966 8.52 8.1215 13.2742 13.6728 12.5947 11.7976 13.6728 13.2742 7.654 7.2554 8.0781 8.4766 7.0826 6.3923 4.525 4.525 4.9174 5.6077 7.3291 8.732 3.4174 4.1077 10.135 2.19 4.62 2.19 6.5864 6.5864 3 8 8 8 8 8 8 8 8 8 8 8 8 25 30 30 34 35 37 38 40 40 41 42 43 44 28 34 35 37 38 39 39 41 42 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 954 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F31C00700000000000000000000000000000000003C78C1020000000000014000001F02000000000C6EE19836300083000400880221521000020000200500088A41080A880A663281B71997300026C60198A80798C8E08E84000220000000040800044000000008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexyl-1-piperazinyl)ethyl]-2-(3,4-dichlorophenyl)-4-morpholinyl]ethanone;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazino)ethyl]-2-(3,4-dichlorophenyl)morpholino]ethanone;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H37Cl2F6N3O2.2ClH/c33-27-7-6-23(20-28(27)34)30(8-9-41-10-12-42(13-11-41)26-4-2-1-3-5-26)21-43(14-15-45-30)29(44)18-22-16-24(31(35,36)37)19-25(17-22)32(38,39)40;;/h6-7,16-17,19-20,26H,1-5,8-15,18,21H2;2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZANJELIGNHHMDZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 753.167107 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H39Cl4F6N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 753.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC(=C(C=C5)Cl)Cl.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC(=C(C=C5)Cl)Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 751.170057 47 1 0 1 0 0 0 0 3 -1