4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C43H47F3N6O6S — CID 146752523

About 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 146752523) has the molecular formula C43H47F3N6O6S and a molecular weight of 832.95 g/mol. Its IUPAC name is 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 146752523
• Molecular Formula: C43H47F3N6O6S
• Molecular Weight: 832.95 g/mol
• Exact Mass: 832.32
• IUPAC Name: 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)C[C@H]1CO
• InChI: InChI=1S/C43H47F3N6O6S/c1-4-29-21-33(52-41(59)51(40(57)42(52,2)3)32-10-8-31(23-47)36(22-32)43(44,45)46)11-12-37(29)58-17-16-50-15-14-49(24-34(50)26-53)25-35(54)20-28-7-5-6-27(18-28)19-30-9-13-38(55)48-39(30)56/h5-8,10-12,18,21-22,30,34,53H,4,9,13-17,19-20,24-26H2,1-3H3,(H,48,55,56)/t30?,34-/m0/s1
• InChIKey: RNRLSTDCFYFGIA-WQMUIRCLSA-N
• XLogP: 4.82
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.95
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 146752523) is 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)C[C@H]1CO.

What is the InChIKey of 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is RNRLSTDCFYFGIA-WQMUIRCLSA-N. The full InChI is InChI=1S/C43H47F3N6O6S/c1-4-29-21-33(52-41(59)51(40(57)42(52,2)3)32-10-8-31(23-47)36(22-32)43(44,45)46)11-12-37(29)58-17-16-50-15-14-49(24-34(50)26-53)25-35(54)20-28-7-5-6-27(18-28)19-30-9-13-38(55)48-39(30)56/h5-8,10-12,18,21-22,30,34,53H,4,9,13-17,19-20,24-26H2,1-3H3,(H,48,55,56)/t30?,34-/m0/s1.

What are the key properties of 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 832.95 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146752523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).