2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C16H13F5N2O5 — CID 118176900

About 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176900) has the molecular formula C16H13F5N2O5 and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118176900
• Molecular Formula: C16H13F5N2O5
• Molecular Weight: 408.28 g/mol
• Exact Mass: 408.07
• IUPAC Name: 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2c(F)cc(C(F)(F)F)cc2F)C1=O
• InChI: InChI=1S/C16H13F5N2O5/c17-9-3-7(16(19,20)21)4-10(18)8(9)6-23-2-1-11(24)13(15(23)28)14(27)22-5-12(25)26/h3-4,24H,1-2,5-6H2,(H,22,27)(H,25,26)
• InChIKey: KEANZWFZJIPCEC-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.28
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176900) is 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2c(F)cc(C(F)(F)F)cc2F)C1=O.

What is the InChIKey of 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is KEANZWFZJIPCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N2O5/c17-9-3-7(16(19,20)21)4-10(18)8(9)6-23-2-1-11(24)13(15(23)28)14(27)22-5-12(25)26/h3-4,24H,1-2,5-6H2,(H,22,27)(H,25,26).

What are the key properties of 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 408.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).