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

C28H22F4N4O2S — CID 153151938

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

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide (PubChem CID 153151938) has the molecular formula C28H22F4N4O2S and a molecular weight of 554.57 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-methylbenzamide.

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-methylbenzamide
• PubChem CID: 153151938
• Molecular Formula: C28H22F4N4O2S
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.14
• IUPAC Name: N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
• InChI: InChI=1S/C28H22F4N4O2S/c1-16-6-4-5-7-21(16)24(37)34-15-18-9-11-20(13-23(18)29)36-26(39)35(25(38)27(36,2)3)19-10-8-17(14-33)22(12-19)28(30,31)32/h4-13H,15H2,1-3H3,(H,34,37)
• InChIKey: WAQQJSUJOSBOSF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.87
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-methylbenzamide?

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-methylbenzamide (CID 153151938) is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide.

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-methylbenzamide?

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-methylbenzamide is Cc1ccccc1C(=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-methylbenzamide?

The InChIKey is WAQQJSUJOSBOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2S/c1-16-6-4-5-7-21(16)24(37)34-15-18-9-11-20(13-23(18)29)36-26(39)35(25(38)27(36,2)3)19-10-8-17(14-33)22(12-19)28(30,31)32/h4-13H,15H2,1-3H3,(H,34,37).

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-methylbenzamide?

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide has a molecular weight of 554.57 g/mol, XLogP of 5.87, 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-methylbenzamide is sourced from PubChem (CID 153151938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).