1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

C165H196Cl2F24N20O10S4 — CID 159855795

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (PubChem CID 159855795) has the molecular formula C165H196Cl2F24N20O10S4 and a molecular weight of 3274.64 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
• PubChem CID: 159855795
• Molecular Formula: C165H196Cl2F24N20O10S4
• Molecular Weight: 3274.64 g/mol
• Exact Mass: 3271.33
• IUPAC Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)c(Cl)c4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=S)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C
• InChI: InChI=1S/C29H35F3N4O2.C28H32ClF6N3O2S.C28H33F6N3O3.C27H31F3N4OS.C27H34F3N3OS.C26H31ClF3N3OS/c1-19-4-5-24(17-26(19)29(30,31)32)34-21-6-9-25(10-7-21)38-18-28(37)36-14-12-22(13-15-36)35-23-8-11-27(33-3)20(2)16-23;1-17-2-3-20(14-23(17)27(30,31)32)36-18-4-7-22(8-5-18)40-16-26(39)38-12-10-19(11-13-38)37-21-6-9-25(24(29)15-21)41-28(33,34)35;1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34;1-19-3-4-22(17-25(19)27(28,29)30)32-21-7-11-24(12-8-21)35-18-26(36)34-15-13-33(14-16-34)23-9-5-20(31-2)6-10-23;1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(35)18-34-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30;1-18-2-5-21(16-24(18)26(28,29)30)31-20-6-10-23(11-7-20)34-17-25(35)33-14-12-32(13-15-33)22-8-3-19(27)4-9-22/h4-5,8,11,16-17,21-22,25,34-35H,6-7,9-10,12-15,18H2,1-2H3;2-3,6,9,14-15,18-19,22,36-37H,4-5,7-8,10-13,16H2,1H3;2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3;3-6,9-10,17,21,24,32H,7-8,11-16,18H2,1H3;3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3;2-5,8-9,16,20,23,31H,6-7,10-15,17H2,1H3
• InChIKey: NQMYRZQYEWMPDS-UHFFFAOYSA-N
• XLogP: 40.81
• TPSA: 261.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3274.64
LogP ≤ 5	40.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (CID 159855795) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is Cc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)c(Cl)c4)CC3)CC2)cc1C(F)(F)F.Cc1ccc(NC2CCC(OCC(=S)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C.

What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

The InChIKey is NQMYRZQYEWMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O2.C28H32ClF6N3O2S.C28H33F6N3O3.C27H31F3N4OS.C27H34F3N3OS.C26H31ClF3N3OS/c1-19-4-5-24(17-26(19)29(30,31)32)34-21-6-9-25(10-7-21)38-18-28(37)36-14-12-22(13-15-36)35-23-8-11-27(33-3)20(2)16-23;1-17-2-3-20(14-23(17)27(30,31)32)36-18-4-7-22(8-5-18)40-16-26(39)38-12-10-19(11-13-38)37-21-6-9-25(24(29)15-21)41-28(33,34)35;1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34;1-19-3-4-22(17-25(19)27(28,29)30)32-21-7-11-24(12-8-21)35-18-26(36)34-15-13-33(14-16-34)23-9-5-20(31-2)6-10-23;1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(35)18-34-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30;1-18-2-5-21(16-24(18)26(28,29)30)31-20-6-10-23(11-7-20)34-17-25(35)33-14-12-32(13-15-33)22-8-3-19(27)4-9-22/h4-5,8,11,16-17,21-22,25,34-35H,6-7,9-10,12-15,18H2,1-2H3;2-3,6,9,14-15,18-19,22,36-37H,4-5,7-8,10-13,16H2,1H3;2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3;3-6,9-10,17,21,24,32H,7-8,11-16,18H2,1H3;3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3;2-5,8-9,16,20,23,31H,6-7,10-15,17H2,1H3.

What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone has a molecular weight of 3274.64 g/mol, XLogP of 40.81, 41 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 159855795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).