2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide

C42H45F3N8O5S — CID 176652372

About 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide

2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 176652372) has the molecular formula C42H45F3N8O5S and a molecular weight of 830.93 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]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 176652372
• Molecular Formula: C42H45F3N8O5S
• Molecular Weight: 830.93 g/mol
• Exact Mass: 830.32
• IUPAC Name: 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide
• SMILES: C=C(C(=O)Nc1cccc(N[C@H]2CCC(=O)NC2=O)c1)N1CCN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC)C[C@H]1C
• InChI: InChI=1S/C42H45F3N8O5S/c1-6-27-20-32(53-40(59)52(39(57)41(53,4)5)31-11-10-28(23-46)33(22-31)42(43,44)45)12-14-35(27)58-19-18-50-16-17-51(25(2)24-50)26(3)37(55)48-30-9-7-8-29(21-30)47-34-13-15-36(54)49-38(34)56/h7-12,14,20-22,25,34,47H,3,6,13,15-19,24H2,1-2,4-5H3,(H,48,55)(H,49,54,56)/t25-,34+/m1/s1
• InChIKey: PNPMIAOWGVUDHX-GZGVDWRWSA-N
• XLogP: 5.81
• TPSA: 150.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.93
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide (CID 176652372) is 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide.

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]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide is C=C(C(=O)Nc1cccc(N[C@H]2CCC(=O)NC2=O)c1)N1CCN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2CC)C[C@H]1C.

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]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide?

The InChIKey is PNPMIAOWGVUDHX-GZGVDWRWSA-N. The full InChI is InChI=1S/C42H45F3N8O5S/c1-6-27-20-32(53-40(59)52(39(57)41(53,4)5)31-11-10-28(23-46)33(22-31)42(43,44)45)12-14-35(27)58-19-18-50-16-17-51(25(2)24-50)26(3)37(55)48-30-9-7-8-29(21-30)47-34-13-15-36(54)49-38(34)56/h7-12,14,20-22,25,34,47H,3,6,13,15-19,24H2,1-2,4-5H3,(H,48,55)(H,49,54,56)/t25-,34+/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]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide?

2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 830.93 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 176652372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).