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

C39H44ClF6N7O5S — CID 166553744

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

2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride (PubChem CID 166553744) has the molecular formula C39H44ClF6N7O5S and a molecular weight of 872.33 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride
• PubChem CID: 166553744
• Molecular Formula: C39H44ClF6N7O5S
• Molecular Weight: 872.33 g/mol
• Exact Mass: 871.27
• IUPAC Name: 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-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(OCCN2CCN(CC(=O)Nc3ccc(C4CCC(=O)NC4=O)cc3)[C@@H](C(F)(F)F)C2)CC1.Cl
• InChI: InChI=1S/C39H43F6N7O5S.ClH/c1-37(2)35(56)51(27-8-5-24(20-46)30(19-27)38(40,41)42)36(58)52(37)26-9-11-28(12-10-26)57-18-17-49-15-16-50(31(21-49)39(43,44)45)22-33(54)47-25-6-3-23(4-7-25)29-13-14-32(53)48-34(29)55;/h3-8,19,26,28-29,31H,9-18,21-22H2,1-2H3,(H,47,54)(H,48,53,55);1H/t26?,28?,29?,31-;/m1./s1
• InChIKey: SBUOBVWWHQXMCV-ZQVOLHNMSA-N
• XLogP: 5.75
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.33
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride?

The IUPAC name of 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride (CID 166553744) is 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride.

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

The canonical SMILES for 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-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(OCCN2CCN(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-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride?

The InChIKey is SBUOBVWWHQXMCV-ZQVOLHNMSA-N. The full InChI is InChI=1S/C39H43F6N7O5S.ClH/c1-37(2)35(56)51(27-8-5-24(20-46)30(19-27)38(40,41)42)36(58)52(37)26-9-11-28(12-10-26)57-18-17-49-15-16-50(31(21-49)39(43,44)45)22-33(54)47-25-6-3-23(4-7-25)29-13-14-32(53)48-34(29)55;/h3-8,19,26,28-29,31H,9-18,21-22H2,1-2H3,(H,47,54)(H,48,53,55);1H/t26?,28?,29?,31-;/m1./s1.

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

2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride has a molecular weight of 872.33 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 166553744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).