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

C24H22F4N4O2S — CID 146708524

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

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 146708524) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 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-methylpropanamide.

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-methylpropanamide
• PubChem CID: 146708524
• Molecular Formula: C24H22F4N4O2S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
• SMILES: CC(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/C24H22F4N4O2S/c1-13(2)20(33)30-12-15-6-8-17(10-19(15)25)32-22(35)31(21(34)23(32,3)4)16-7-5-14(11-29)18(9-16)24(26,27)28/h5-10,13H,12H2,1-4H3,(H,30,33)
• InChIKey: RAECYJNBLGHEMG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.91
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-methylpropanamide?

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-methylpropanamide (CID 146708524) is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.

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-methylpropanamide?

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-methylpropanamide is CC(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-methylpropanamide?

The InChIKey is RAECYJNBLGHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O2S/c1-13(2)20(33)30-12-15-6-8-17(10-19(15)25)32-22(35)31(21(34)23(32,3)4)16-7-5-14(11-29)18(9-16)24(26,27)28/h5-10,13H,12H2,1-4H3,(H,30,33).

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-methylpropanamide?

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 506.53 g/mol, XLogP of 4.91, 5 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-methylpropanamide is sourced from PubChem (CID 146708524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).