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

C26H14F8N2O2S — CID 59726336

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726336) has the molecular formula C26H14F8N2O2S and a molecular weight of 570.46 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726336
• Molecular Formula: C26H14F8N2O2S
• Molecular Weight: 570.46 g/mol
• Exact Mass: 570.06
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C26H14F8N2O2S/c1-38-22-5-3-13(6-19(22)26(32,33)34)15-7-23(39-12-15)21-9-18(25(29,30)31)17(10-35)24(37)36(21)11-14-2-4-16(27)8-20(14)28/h2-9,12H,11H2,1H3
• InChIKey: NJXCLBIGOZQLTN-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 55.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	7.49
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-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726336) is 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)F.

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

The InChIKey is NJXCLBIGOZQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N2O2S/c1-38-22-5-3-13(6-19(22)26(32,33)34)15-7-23(39-12-15)21-9-18(25(29,30)31)17(10-35)24(37)36(21)11-14-2-4-16(27)8-20(14)28/h2-9,12H,11H2,1H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 570.46 g/mol, XLogP of 7.49, 5 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-[4-methoxy-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).