2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride

C40H46ClF6N7O5S — CID 166553737

About 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride

2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride (PubChem CID 166553737) has the molecular formula C40H46ClF6N7O5S and a molecular weight of 886.36 g/mol. Its IUPAC name is 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride
• PubChem CID: 166553737
• Molecular Formula: C40H46ClF6N7O5S
• Molecular Weight: 886.36 g/mol
• Exact Mass: 885.29
• IUPAC Name: 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCCN2CCN(CC(=O)Nc3ccc(C4CCC(=O)NC4=O)cc3)[C@@H](C(F)(F)F)C2)CC1.Cl
• InChI: InChI=1S/C40H45F6N7O5S.ClH/c1-38(2)36(57)52(28-9-6-25(21-47)31(20-28)39(41,42)43)37(59)53(38)27-10-12-29(13-11-27)58-19-3-16-50-17-18-51(32(22-50)40(44,45)46)23-34(55)48-26-7-4-24(5-8-26)30-14-15-33(54)49-35(30)56;/h4-9,20,27,29-30,32H,3,10-19,22-23H2,1-2H3,(H,48,55)(H,49,54,56);1H/t27?,29?,30?,32-;/m1./s1
• InChIKey: ZGTOMGKABZZRRK-WEWKPECESA-N
• XLogP: 6.14
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.36
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride?

The IUPAC name of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride (CID 166553737) is 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride?

The canonical SMILES for 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCCN2CCN(CC(=O)Nc3ccc(C4CCC(=O)NC4=O)cc3)[C@@H](C(F)(F)F)C2)CC1.Cl.

What is the InChIKey of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride?

The InChIKey is ZGTOMGKABZZRRK-WEWKPECESA-N. The full InChI is InChI=1S/C40H45F6N7O5S.ClH/c1-38(2)36(57)52(28-9-6-25(21-47)31(20-28)39(41,42)43)37(59)53(38)27-10-12-29(13-11-27)58-19-3-16-50-17-18-51(32(22-50)40(44,45)46)23-34(55)48-26-7-4-24(5-8-26)30-14-15-33(54)49-35(30)56;/h4-9,20,27,29-30,32H,3,10-19,22-23H2,1-2H3,(H,48,55)(H,49,54,56);1H/t27?,29?,30?,32-;/m1./s1.

What are the key properties of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride?

2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride has a molecular weight of 886.36 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 166553737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).