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

C26H13ClF8N2O2S — CID 59726496

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

6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726496) has the molecular formula C26H13ClF8N2O2S and a molecular weight of 604.91 g/mol. Its IUPAC name is 6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726496
• Molecular Formula: C26H13ClF8N2O2S
• Molecular Weight: 604.91 g/mol
• Exact Mass: 604.03
• IUPAC Name: 6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(OCC(F)(F)F)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C26H13ClF8N2O2S/c27-18-7-13(2-4-21(18)39-12-25(30,31)32)22-5-6-23(40-22)20-9-17(26(33,34)35)16(10-36)24(38)37(20)11-14-1-3-15(28)8-19(14)29/h1-9H,11-12H2
• InChIKey: WJQMXNFPHLHWII-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 55.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.91
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726496) is 6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

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

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

The InChIKey is WJQMXNFPHLHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13ClF8N2O2S/c27-18-7-13(2-4-21(18)39-12-25(30,31)32)22-5-6-23(40-22)20-9-17(26(33,34)35)16(10-36)24(38)37(20)11-14-1-3-15(28)8-19(14)29/h1-9H,11-12H2.

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

6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 604.91 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).