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

C28H17F5N2O — CID 67389256

IUPAC1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(C=Cc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=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
InChIKeyZDOYQQBBZLZBOH-UHFFFAOYSA-N
MW492.45 g/mol
LogP6.90
Rot. Bonds5

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 Name1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67389256
Molecular FormulaC28H17F5N2O
Molecular Weight492.45 g/mol
Exact Mass492.13
IUPAC Name1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(C=Cc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=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
InChIKeyZDOYQQBBZLZBOH-UHFFFAOYSA-N
XLogP6.90
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).