N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

C25H24F4N4O2S — CID 147504121

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

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 147504121) has the molecular formula C25H24F4N4O2S and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
• PubChem CID: 147504121
• Molecular Formula: C25H24F4N4O2S
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
• InChI: InChI=1S/C25H24F4N4O2S/c1-23(2,3)20(34)31-13-15-7-9-17(11-19(15)26)33-22(36)32(21(35)24(33,4)5)16-8-6-14(12-30)18(10-16)25(27,28)29/h6-11H,13H2,1-5H3,(H,31,34)
• InChIKey: FHZNSMJAMOSIQR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (CID 147504121) is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.

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

The InChIKey is FHZNSMJAMOSIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O2S/c1-23(2,3)20(34)31-13-15-7-9-17(11-19(15)26)33-22(36)32(21(35)24(33,4)5)16-8-6-14(12-30)18(10-16)25(27,28)29/h6-11H,13H2,1-5H3,(H,31,34).

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

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 520.55 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 147504121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).