[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate

C23H18F4N4O4S — CID 140844116

About [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate

[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate (PubChem CID 140844116) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate.

Molecular Properties

• Compound Name: [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate
• PubChem CID: 140844116
• Molecular Formula: C23H18F4N4O4S
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.10
• IUPAC Name: [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OOC(=O)N2CCC2)c(F)c1
• InChI: InChI=1S/C23H18F4N4O4S/c1-22(2)19(32)30(14-5-4-13(12-28)16(10-14)23(25,26)27)20(36)31(22)15-6-7-18(17(24)11-15)34-35-21(33)29-8-3-9-29/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: CIPUOYBEOPQIEO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 86.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate?

The IUPAC name of [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate (CID 140844116) is [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate.

What is the SMILES notation for [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate?

The canonical SMILES for [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OOC(=O)N2CCC2)c(F)c1.

What is the InChIKey of [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate?

The InChIKey is CIPUOYBEOPQIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-22(2)19(32)30(14-5-4-13(12-28)16(10-14)23(25,26)27)20(36)31(22)15-6-7-18(17(24)11-15)34-35-21(33)29-8-3-9-29/h4-7,10-11H,3,8-9H2,1-2H3.

What are the key properties of [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate?

[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate has a molecular weight of 522.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl] azetidine-1-carboperoxoate is sourced from PubChem (CID 140844116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).