2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid

C24H18F7N2O4P — CID 177030365

About 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 177030365) has the molecular formula C24H18F7N2O4P and a molecular weight of 562.38 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid
• PubChem CID: 177030365
• Molecular Formula: C24H18F7N2O4P
• Molecular Weight: 562.38 g/mol
• Exact Mass: 562.09
• IUPAC Name: 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1cccc(Cn2cc(C(F)(F)P)c(C(F)(F)F)cc2=O)c1)C(=O)O)c1c(F)cccc1F
• InChI: InChI=1S/C24H18F7N2O4P/c25-16-5-2-6-17(26)20(16)21(35)32-18(22(36)37)8-12-3-1-4-13(7-12)10-33-11-15(24(30,31)38)14(9-19(33)34)23(27,28)29/h1-7,9,11,18H,8,10,38H2,(H,32,35)(H,36,37)
• InChIKey: FODAZEJUBWARCL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.38
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid (CID 177030365) is 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid is O=C(NC(Cc1cccc(Cn2cc(C(F)(F)P)c(C(F)(F)F)cc2=O)c1)C(=O)O)c1c(F)cccc1F.

What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid?

The InChIKey is FODAZEJUBWARCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7N2O4P/c25-16-5-2-6-17(26)20(16)21(35)32-18(22(36)37)8-12-3-1-4-13(7-12)10-33-11-15(24(30,31)38)14(9-19(33)34)23(27,28)29/h1-7,9,11,18H,8,10,38H2,(H,32,35)(H,36,37).

What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid?

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 562.38 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177030365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).