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

C44H47F3N6O5S — CID 161368905

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

4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 161368905) has the molecular formula C44H47F3N6O5S and a molecular weight of 828.96 g/mol. Its IUPAC name is 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 161368905
• Molecular Formula: C44H47F3N6O5S
• Molecular Weight: 828.96 g/mol
• Exact Mass: 828.33
• IUPAC Name: 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Cc3cccc(CC4CCC(=O)NC4=O)c3)CC2)c(C2CCC2)c1
• InChI: InChI=1S/C44H47F3N6O5S/c1-43(2)41(57)52(33-11-9-32(26-48)37(25-33)44(45,46)47)42(59)53(43)34-12-13-38(36(24-34)30-7-4-8-30)58-20-19-50-15-17-51(18-16-50)27-35(54)23-29-6-3-5-28(21-29)22-31-10-14-39(55)49-40(31)56/h3,5-6,9,11-13,21,24-25,30-31H,4,7-8,10,14-20,22-23,27H2,1-2H3,(H,49,55,56)
• InChIKey: VQEZBSPFCOYVJC-UHFFFAOYSA-N
• XLogP: 6.16
• 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	828.96
LogP ≤ 5	6.16
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-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 161368905) is 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Cc3cccc(CC4CCC(=O)NC4=O)c3)CC2)c(C2CCC2)c1.

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

The InChIKey is VQEZBSPFCOYVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N6O5S/c1-43(2)41(57)52(33-11-9-32(26-48)37(25-33)44(45,46)47)42(59)53(43)34-12-13-38(36(24-34)30-7-4-8-30)58-20-19-50-15-17-51(18-16-50)27-35(54)23-29-6-3-5-28(21-29)22-31-10-14-39(55)49-40(31)56/h3,5-6,9,11-13,21,24-25,30-31H,4,7-8,10,14-20,22-23,27H2,1-2H3,(H,49,55,56).

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

4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 828.96 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-cyclobutyl-4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 161368905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).