1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C25H11F9N2OS — CID 59726836

About 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726836) has the molecular formula C25H11F9N2OS and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726836
• Molecular Formula: C25H11F9N2OS
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.04
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(C(F)(F)F)c(F)c3)s2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C25H11F9N2OS/c26-14-3-1-13(18(27)8-14)11-36-20(9-17(25(32,33)34)15(10-35)23(36)37)22-6-5-21(38-22)12-2-4-16(19(28)7-12)24(29,30)31/h1-9H,11H2
• InChIKey: IBEBJUHBSMFSMH-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 45.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726836) is 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(C(F)(F)F)c(F)c3)s2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is IBEBJUHBSMFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F9N2OS/c26-14-3-1-13(18(27)8-14)11-36-20(9-17(25(32,33)34)15(10-35)23(36)37)22-6-5-21(38-22)12-2-4-16(19(28)7-12)24(29,30)31/h1-9H,11H2.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 558.43 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).