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

C28H17F5N2O — CID 67389256

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

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67389256) has the molecular formula C28H17F5N2O and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 67389256
• Molecular Formula: C28H17F5N2O
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.13
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(C=Cc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C28H17F5N2O/c29-22-13-12-21(25(30)14-22)17-35-26(15-24(28(31,32)33)23(16-34)27(35)36)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-15H,17H2
• InChIKey: ZDOYQQBBZLZBOH-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 45.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67389256) is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(C=Cc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O.

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

The InChIKey is ZDOYQQBBZLZBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F5N2O/c29-22-13-12-21(25(30)14-22)17-35-26(15-24(28(31,32)33)23(16-34)27(35)36)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-15H,17H2.

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

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 492.45 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67389256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).