1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C29H21F5N2O4S — CID 59726433

About 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726433) has the molecular formula C29H21F5N2O4S and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726433
• Molecular Formula: C29H21F5N2O4S
• Molecular Weight: 588.55 g/mol
• Exact Mass: 588.11
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CCOc1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H21F5N2O4S/c1-3-40-26-10-8-18(12-27(26)41(2,38)39)17-5-4-6-19(11-17)25-14-23(29(32,33)34)22(15-35)28(37)36(25)16-20-7-9-21(30)13-24(20)31/h4-14H,3,16H2,1-2H3
• InChIKey: KLOOMQJCCIEGRU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 89.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726433) is 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1S(C)(=O)=O.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is KLOOMQJCCIEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N2O4S/c1-3-40-26-10-8-18(12-27(26)41(2,38)39)17-5-4-6-19(11-17)25-14-23(29(32,33)34)22(15-35)28(37)36(25)16-20-7-9-21(30)13-24(20)31/h4-14H,3,16H2,1-2H3.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 588.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).