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

C42H44ClF3N6O5S — CID 160534687

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

4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 160534687) has the molecular formula C42H44ClF3N6O5S and a molecular weight of 837.36 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 160534687
• Molecular Formula: C42H44ClF3N6O5S
• Molecular Weight: 837.36 g/mol
• Exact Mass: 836.27
• IUPAC Name: 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@@H]1CN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2Cl)C[C@H](C)N1CC(=O)Cc1cccc(CC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C42H44ClF3N6O5S/c1-25-22-49(23-26(2)50(25)24-33(53)18-28-7-5-6-27(16-28)17-29-9-13-37(54)48-38(29)55)14-15-57-36-12-11-32(20-35(36)43)52-40(58)51(39(56)41(52,3)4)31-10-8-30(21-47)34(19-31)42(44,45)46/h5-8,10-12,16,19-20,25-26,29H,9,13-15,17-18,22-24H2,1-4H3,(H,48,54,55)/t25-,26+,29?
• InChIKey: QVZOHSDVJMPTHO-VBKBOHMUSA-N
• XLogP: 6.33
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.36
LogP ≤ 5	6.33
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-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 160534687) is 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-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-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1CN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2Cl)C[C@H](C)N1CC(=O)Cc1cccc(CC2CCC(=O)NC2=O)c1.

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

The InChIKey is QVZOHSDVJMPTHO-VBKBOHMUSA-N. The full InChI is InChI=1S/C42H44ClF3N6O5S/c1-25-22-49(23-26(2)50(25)24-33(53)18-28-7-5-6-27(16-28)17-29-9-13-37(54)48-38(29)55)14-15-57-36-12-11-32(20-35(36)43)52-40(58)51(39(56)41(52,3)4)31-10-8-30(21-47)34(19-31)42(44,45)46/h5-8,10-12,16,19-20,25-26,29H,9,13-15,17-18,22-24H2,1-4H3,(H,48,54,55)/t25-,26+,29?.

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

4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 837.36 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-chloro-4-[2-[(3R,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 160534687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).