2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide

C43H48F3N7O5S — CID 159069978

About 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide (PubChem CID 159069978) has the molecular formula C43H48F3N7O5S and a molecular weight of 831.96 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide
• PubChem CID: 159069978
• Molecular Formula: C43H48F3N7O5S
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.34
• IUPAC Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide
• SMILES: CC(C)Cc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Nc2cccc(NC3CCC(=O)CC3=O)c2)CC1
• InChI: InChI=1S/C43H48F3N7O5S/c1-27(2)20-29-21-33(53-41(59)52(40(57)42(53,3)4)32-9-8-28(25-47)35(23-32)43(44,45)46)10-13-38(29)58-19-18-50-14-16-51(17-15-50)26-39(56)49-31-7-5-6-30(22-31)48-36-12-11-34(54)24-37(36)55/h5-10,13,21-23,27,36,48H,11-12,14-20,24,26H2,1-4H3,(H,49,56)
• InChIKey: JZNGIRARHFAOCY-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide (CID 159069978) is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide is CC(C)Cc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Nc2cccc(NC3CCC(=O)CC3=O)c2)CC1.

What is the InChIKey of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The InChIKey is JZNGIRARHFAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N7O5S/c1-27(2)20-29-21-33(53-41(59)52(40(57)42(53,3)4)32-9-8-28(25-47)35(23-32)43(44,45)46)10-13-38(29)58-19-18-50-14-16-51(17-15-50)26-39(56)49-31-7-5-6-30(22-31)48-36-12-11-34(54)24-37(36)55/h5-10,13,21-23,27,36,48H,11-12,14-20,24,26H2,1-4H3,(H,49,56).

What are the key properties of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide has a molecular weight of 831.96 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(2-methylpropyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide is sourced from PubChem (CID 159069978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).