3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide

C27H16F5N3O2 — CID 59726722

About 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide

3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide (PubChem CID 59726722) has the molecular formula C27H16F5N3O2 and a molecular weight of 509.43 g/mol. Its IUPAC name is 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide
• PubChem CID: 59726722
• Molecular Formula: C27H16F5N3O2
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.12
• IUPAC Name: 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2cccc(-c3cccc(C(N)=O)c3)c2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C27H16F5N3O2/c28-20-8-7-19(23(29)11-20)14-35-24(12-22(27(30,31)32)21(13-33)26(35)37)17-5-1-3-15(9-17)16-4-2-6-18(10-16)25(34)36/h1-12H,14H2,(H2,34,36)
• InChIKey: WSFANDDYMPMBJO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 88.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide?

The IUPAC name of 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide (CID 59726722) is 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide?

The canonical SMILES for 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide is N#Cc1c(C(F)(F)F)cc(-c2cccc(-c3cccc(C(N)=O)c3)c2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide?

The InChIKey is WSFANDDYMPMBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F5N3O2/c28-20-8-7-19(23(29)11-20)14-35-24(12-22(27(30,31)32)21(13-33)26(35)37)17-5-1-3-15(9-17)16-4-2-6-18(10-16)25(34)36/h1-12H,14H2,(H2,34,36).

What are the key properties of 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide?

3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide has a molecular weight of 509.43 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 59726722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).