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

C27H16F8N2O3 — CID 87746407

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 87746407) has the molecular formula C27H16F8N2O3 and a molecular weight of 568.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 87746407
• Molecular Formula: C27H16F8N2O3
• Molecular Weight: 568.42 g/mol
• Exact Mass: 568.10
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)CF
• InChI: InChI=1S/C27H16F8N2O3/c1-39-23-5-3-14(6-20(23)26(31,32)13-28)16-7-24(40-12-16)22-9-19(27(33,34)35)18(10-36)25(38)37(22)11-15-2-4-17(29)8-21(15)30/h2-9,12H,11,13H2,1H3
• InChIKey: UOOQMEHUQYFSIX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 68.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	7.06
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-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 87746407) is 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-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-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C(F)(F)CF.

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

The InChIKey is UOOQMEHUQYFSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8N2O3/c1-39-23-5-3-14(6-20(23)26(31,32)13-28)16-7-24(40-12-16)22-9-19(27(33,34)35)18(10-36)25(38)37(22)11-15-2-4-17(29)8-21(15)30/h2-9,12H,11,13H2,1H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 568.42 g/mol, XLogP of 7.06, 7 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-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87746407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).