2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide

C40H42F4N8O5S — CID 151340579

About 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide (PubChem CID 151340579) has the molecular formula C40H42F4N8O5S and a molecular weight of 822.89 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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide
• PubChem CID: 151340579
• Molecular Formula: C40H42F4N8O5S
• Molecular Weight: 822.89 g/mol
• Exact Mass: 822.29
• IUPAC Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Nc2cc(NC3CCC(=O)NC3=O)ccc2F)CC1
• InChI: InChI=1S/C40H42F4N8O5S/c1-4-24-19-28(52-38(58)51(37(56)39(52,2)3)27-7-5-25(22-45)29(21-27)40(42,43)44)8-11-33(24)57-18-17-49-13-15-50(16-14-49)23-35(54)47-32-20-26(6-9-30(32)41)46-31-10-12-34(53)48-36(31)55/h5-9,11,19-21,31,46H,4,10,12-18,23H2,1-3H3,(H,47,54)(H,48,53,55)
• InChIKey: OKJRUGCZGKPFLF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 150.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide (CID 151340579) is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide is CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Nc2cc(NC3CCC(=O)NC3=O)ccc2F)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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide?

The InChIKey is OKJRUGCZGKPFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4N8O5S/c1-4-24-19-28(52-38(58)51(37(56)39(52,2)3)27-7-5-25(22-45)29(21-27)40(42,43)44)8-11-33(24)57-18-17-49-13-15-50(16-14-49)23-35(54)47-32-20-26(6-9-30(32)41)46-31-10-12-34(53)48-36(31)55/h5-9,11,19-21,31,46H,4,10,12-18,23H2,1-3H3,(H,47,54)(H,48,53,55).

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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide?

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide has a molecular weight of 822.89 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 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-ethylphenoxy]ethyl]piperazin-1-yl]-N-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]acetamide is sourced from PubChem (CID 151340579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).