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

C44H49F3N6O5S — CID 161274520

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

4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 161274520) has the molecular formula C44H49F3N6O5S and a molecular weight of 830.97 g/mol. Its IUPAC name is 4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 161274520
• Molecular Formula: C44H49F3N6O5S
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.34
• IUPAC Name: 4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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)ccc1OCCN1C[C@H](C)N(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)[C@@H](C)C1
• InChI: InChI=1S/C44H49F3N6O5S/c1-6-31-21-35(53-42(59)52(41(57)43(53,4)5)34-12-10-33(23-48)37(22-34)44(45,46)47)13-14-38(31)58-17-16-50-24-27(2)51(28(3)25-50)26-36(54)20-30-9-7-8-29(18-30)19-32-11-15-39(55)49-40(32)56/h7-10,12-14,18,21-22,27-28,32H,6,11,15-17,19-20,24-26H2,1-5H3,(H,49,55,56)/t27-,28-,32?/m0/s1
• InChIKey: VEGJNUKJOLMPIA-UHHKVWMRSA-N
• XLogP: 6.24
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
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 4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 161274520) is 4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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)ccc1OCCN1C[C@H](C)N(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)[C@@H](C)C1.

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

The InChIKey is VEGJNUKJOLMPIA-UHHKVWMRSA-N. The full InChI is InChI=1S/C44H49F3N6O5S/c1-6-31-21-35(53-42(59)52(41(57)43(53,4)5)34-12-10-33(23-48)37(22-34)44(45,46)47)13-14-38(31)58-17-16-50-24-27(2)51(28(3)25-50)26-36(54)20-30-9-7-8-29(18-30)19-32-11-15-39(55)49-40(32)56/h7-10,12-14,18,21-22,27-28,32H,6,11,15-17,19-20,24-26H2,1-5H3,(H,49,55,56)/t27-,28-,32?/m0/s1.

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

4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 830.97 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 161274520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).