4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one

C24H20F9NO4S — CID 130476035

About 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one

4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one (PubChem CID 130476035) has the molecular formula C24H20F9NO4S and a molecular weight of 589.48 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one.

Molecular Properties

• Compound Name: 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one
• PubChem CID: 130476035
• Molecular Formula: C24H20F9NO4S
• Molecular Weight: 589.48 g/mol
• Exact Mass: 589.10
• IUPAC Name: 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one
• SMILES: CS(=O)(=O)N1C(=O)C=C(c2ccc(C(F)F)cc2)CC1(c1ccc(OCCCC(F)(F)F)cc1F)C(F)(F)F
• InChI: InChI=1S/C24H20F9NO4S/c1-39(36,37)34-20(35)11-16(14-3-5-15(6-4-14)21(26)27)13-22(34,24(31,32)33)18-8-7-17(12-19(18)25)38-10-2-9-23(28,29)30/h3-8,11-12,21H,2,9-10,13H2,1H3
• InChIKey: YUWVBQORKSGWKI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one?

The IUPAC name of 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one (CID 130476035) is 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one.

What is the SMILES notation for 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one?

The canonical SMILES for 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one is CS(=O)(=O)N1C(=O)C=C(c2ccc(C(F)F)cc2)CC1(c1ccc(OCCCC(F)(F)F)cc1F)C(F)(F)F.

What is the InChIKey of 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one?

The InChIKey is YUWVBQORKSGWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F9NO4S/c1-39(36,37)34-20(35)11-16(14-3-5-15(6-4-14)21(26)27)13-22(34,24(31,32)33)18-8-7-17(12-19(18)25)38-10-2-9-23(28,29)30/h3-8,11-12,21H,2,9-10,13H2,1H3.

What are the key properties of 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one?

4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one has a molecular weight of 589.48 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one is sourced from PubChem (CID 130476035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).