4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

C21H18F4N4O2S — CID 162559717

About 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 162559717) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 162559717
• Molecular Formula: C21H18F4N4O2S
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.11
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N2C(=S)N(C3=CC(C(F)(F)F)=C(C#N)CC3)C(=O)C2(C)C)cc1F
• InChI: InChI=1S/C21H18F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h6-9H,4-5H2,1-3H3,(H,27,30)
• InChIKey: ZZNBVTBFQNIMFP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	3.96
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 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 162559717) is 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(C3=CC(C(F)(F)F)=C(C#N)CC3)C(=O)C2(C)C)cc1F.

What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is ZZNBVTBFQNIMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h6-9H,4-5H2,1-3H3,(H,27,30).

What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 466.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 162559717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).