4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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

C45H49F3N6O5S — CID 161303059

About 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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 161303059) has the molecular formula C45H49F3N6O5S and a molecular weight of 842.98 g/mol. Its IUPAC name is 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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: 161303059
• Molecular Formula: C45H49F3N6O5S
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.34
• IUPAC Name: 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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)cc2C2CC2)C[C@H](C)N1CC(=O)Cc1cccc(C[C@@H]2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C45H49F3N6O5S/c1-27-24-51(25-28(2)52(27)26-36(55)20-30-7-5-6-29(18-30)19-32-11-15-40(56)50-41(32)57)16-17-59-39-14-13-35(21-37(39)31-8-9-31)54-43(60)53(42(58)44(54,3)4)34-12-10-33(23-49)38(22-34)45(46,47)48/h5-7,10,12-14,18,21-22,27-28,31-32H,8-9,11,15-17,19-20,24-26H2,1-4H3,(H,50,56,57)/t27-,28+,32-/m0/s1
• InChIKey: VHWKOISJHPJPFN-NGKQEFFVSA-N
• XLogP: 6.55
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	6.55
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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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 161303059) is 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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)cc2C2CC2)C[C@H](C)N1CC(=O)Cc1cccc(C[C@@H]2CCC(=O)NC2=O)c1.

What is the InChIKey of 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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 VHWKOISJHPJPFN-NGKQEFFVSA-N. The full InChI is InChI=1S/C45H49F3N6O5S/c1-27-24-51(25-28(2)52(27)26-36(55)20-30-7-5-6-29(18-30)19-32-11-15-40(56)50-41(32)57)16-17-59-39-14-13-35(21-37(39)31-8-9-31)54-43(60)53(42(58)44(54,3)4)34-12-10-33(23-49)38(22-34)45(46,47)48/h5-7,10,12-14,18,21-22,27-28,31-32H,8-9,11,15-17,19-20,24-26H2,1-4H3,(H,50,56,57)/t27-,28+,32-/m0/s1.

What are the key properties of 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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 842.98 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-cyclopropyl-4-[2-[(3S,5R)-4-[3-[3-[[(3S)-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 161303059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).