N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide

C22H18F4N4O3S — CID 56649280

About N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide

N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide (PubChem CID 56649280) has the molecular formula C22H18F4N4O3S and a molecular weight of 494.50 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: N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide
• PubChem CID: 56649280
• Molecular Formula: C22H18F4N4O3S
• Molecular Weight: 494.50 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: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)COC
• 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: 3.10
• TPSA: 118.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: 878

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide?

The IUPAC name of N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide (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 N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide?

The canonical SMILES for N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide is CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)COC.

What is the InChIKey of N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide?

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 N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide?

N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide has a molecular weight of 494.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

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