4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide

C24H22F4N4O2S — CID 123591541

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 123591541) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 123591541
• Molecular Formula: C24H22F4N4O2S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N2CCCC(C)CC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F
• InChI: InChI=1S/C24H22F4N4O2S/c1-14-4-3-9-31(16-7-8-18(20(25)12-16)22(34)30-2)23(35)32(21(33)10-14)17-6-5-15(13-29)19(11-17)24(26,27)28/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,30,34)
• InChIKey: GJBSXQPTTOJOFE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.02
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)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide (CID 123591541) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2CCCC(C)CC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F.

What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide?

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

What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide?

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 506.53 g/mol, XLogP of 5.02, 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)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 123591541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).