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

C28H19F5N2O3 — CID 59726828

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

1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726828) has the molecular formula C28H19F5N2O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726828
• Molecular Formula: C28H19F5N2O3
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.13
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)cc2)cc1OC
• InChI: InChI=1S/C28H19F5N2O3/c1-37-25-10-8-18(11-26(25)38-2)16-3-5-17(6-4-16)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-19-7-9-20(29)12-23(19)30/h3-13H,15H2,1-2H3
• InChIKey: MCNIRNLAPFJEIE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 64.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726828) is 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)cc2)cc1OC.

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

The InChIKey is MCNIRNLAPFJEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N2O3/c1-37-25-10-8-18(11-26(25)38-2)16-3-5-17(6-4-16)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-19-7-9-20(29)12-23(19)30/h3-13H,15H2,1-2H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 526.46 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).