4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide

C53H68ClF3N5O6PS3 — CID 145331278

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide (PubChem CID 145331278) has the molecular formula C53H68ClF3N5O6PS3 and a molecular weight of 1090.78 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide
• PubChem CID: 145331278
• Molecular Formula: C53H68ClF3N5O6PS3
• Molecular Weight: 1090.78 g/mol
• Exact Mass: 1089.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide
• SMILES: CCOP(CC1CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1)OCC
• InChI: InChI=1S/C53H68ClF3N5O6PS3/c1-5-67-69(68-6-2)37-39-23-27-60(28-24-39)29-25-44(38-70-46-10-8-7-9-11-46)58-49-21-20-47(34-50(49)72(65,66)53(55,56)57)71(64)59-51(63)41-14-18-45(19-15-41)62-32-30-61(31-33-62)36-42-35-52(3,4)26-22-48(42)40-12-16-43(54)17-13-40/h7-21,34,39,44,58H,5-6,22-33,35-38H2,1-4H3,(H,59,63)
• InChIKey: CILRFMJDCYSYMP-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.78
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide (CID 145331278) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide is CCOP(CC1CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1)OCC.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

The InChIKey is CILRFMJDCYSYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68ClF3N5O6PS3/c1-5-67-69(68-6-2)37-39-23-27-60(28-24-39)29-25-44(38-70-46-10-8-7-9-11-46)58-49-21-20-47(34-50(49)72(65,66)53(55,56)57)71(64)59-51(63)41-14-18-45(19-15-41)62-32-30-61(31-33-62)36-42-35-52(3,4)26-22-48(42)40-12-16-43(54)17-13-40/h7-21,34,39,44,58H,5-6,22-33,35-38H2,1-4H3,(H,59,63).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide has a molecular weight of 1090.78 g/mol, XLogP of 11.93, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide is sourced from PubChem (CID 145331278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).