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

C28H17F5N2O2 — CID 59726402

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

6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726402) has the molecular formula C28H17F5N2O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726402
• Molecular Formula: C28H17F5N2O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.12
• IUPAC Name: 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CC(=O)c1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1
• InChI: InChI=1S/C28H17F5N2O2/c1-16(36)17-5-7-18(8-6-17)19-3-2-4-20(11-19)26-13-24(28(31,32)33)23(14-34)27(37)35(26)15-21-9-10-22(29)12-25(21)30/h2-13H,15H2,1H3
• InChIKey: AGRLPYZKZBIXIX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 62.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726402) is 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(=O)c1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1.

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

The InChIKey is AGRLPYZKZBIXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F5N2O2/c1-16(36)17-5-7-18(8-6-17)19-3-2-4-20(11-19)26-13-24(28(31,32)33)23(14-34)27(37)35(26)15-21-9-10-22(29)12-25(21)30/h2-13H,15H2,1H3.

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

6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 508.45 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).