4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

C22H18F4N4O3S — CID 56649280

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

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 56649280) has the molecular formula C22H18F4N4O3S and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 56649280
• Molecular Formula: C22H18F4N4O3S
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.10
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)COC)cc1F
• InChI: InChI=1S/C22H18F4N4O3S/c1-21(11-33-3)19(32)29(13-5-4-12(10-27)16(8-13)22(24,25)26)20(34)30(21)14-6-7-15(17(23)9-14)18(31)28-2/h4-9H,11H2,1-3H3,(H,28,31)
• InChIKey: SDAKIVUQFGIQBI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 56649280) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)COC)cc1F.

What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is SDAKIVUQFGIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3S/c1-21(11-33-3)19(32)29(13-5-4-12(10-27)16(8-13)22(24,25)26)20(34)30(21)14-6-7-15(17(23)9-14)18(31)28-2/h4-9H,11H2,1-3H3,(H,28,31).

What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 494.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 56649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).