2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide

C41H44F6N8O5S — CID 176903195

About 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide

2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide (PubChem CID 176903195) has the molecular formula C41H44F6N8O5S and a molecular weight of 874.91 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide
• PubChem CID: 176903195
• Molecular Formula: C41H44F6N8O5S
• Molecular Weight: 874.91 g/mol
• Exact Mass: 874.31
• IUPAC Name: 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide
• SMILES: C[C@@H]1CN(CCOc2ccc(N3[C@@H](S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC(F)F)CCN1CC(=O)Nc1cc(NC2CCC(=O)NC2=O)ccc1F
• InChI: InChI=1S/C41H44F6N8O5S/c1-23-21-52(12-13-53(23)22-36(57)50-32-18-26(5-8-30(32)42)49-31-9-11-35(56)51-37(31)58)14-15-60-33-10-7-28(16-25(33)17-34(43)44)55-39(61)54(38(59)40(55,2)3)27-6-4-24(20-48)29(19-27)41(45,46)47/h4-8,10,16,18-19,23,31,34,39,49,61H,9,11-15,17,21-22H2,1-3H3,(H,50,57)(H,51,56,58)/t23-,31?,39+/m1/s1
• InChIKey: FWNRRPUYOLUQOS-NAEUCQPPSA-N
• XLogP: 5.61
• TPSA: 150.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.91
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide?

The IUPAC name of 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide (CID 176903195) is 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide.

What is the SMILES notation for 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide?

The canonical SMILES for 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide is C[C@@H]1CN(CCOc2ccc(N3[C@@H](S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC(F)F)CCN1CC(=O)Nc1cc(NC2CCC(=O)NC2=O)ccc1F.

What is the InChIKey of 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide?

The InChIKey is FWNRRPUYOLUQOS-NAEUCQPPSA-N. The full InChI is InChI=1S/C41H44F6N8O5S/c1-23-21-52(12-13-53(23)22-36(57)50-32-18-26(5-8-30(32)42)49-31-9-11-35(56)51-37(31)58)14-15-60-33-10-7-28(16-25(33)17-34(43)44)55-39(61)54(38(59)40(55,2)3)27-6-4-24(20-48)29(19-27)41(45,46)47/h4-8,10,16,18-19,23,31,34,39,49,61H,9,11-15,17,21-22H2,1-3H3,(H,50,57)(H,51,56,58)/t23-,31?,39+/m1/s1.

What are the key properties of 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide?

2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide has a molecular weight of 874.91 g/mol, XLogP of 5.61, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide is sourced from PubChem (CID 176903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).