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

C16H15F3N2O6 — CID 118176838

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

2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176838) has the molecular formula C16H15F3N2O6 and a molecular weight of 388.30 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118176838
• Molecular Formula: C16H15F3N2O6
• Molecular Weight: 388.30 g/mol
• Exact Mass: 388.09
• IUPAC Name: 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C16H15F3N2O6/c17-16(18,19)27-10-3-1-9(2-4-10)8-21-6-5-11(22)13(15(21)26)14(25)20-7-12(23)24/h1-4,22H,5-8H2,(H,20,25)(H,23,24)
• InChIKey: QKKBOBXYVFWMTI-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.30
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176838) is 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O.

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

The InChIKey is QKKBOBXYVFWMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O6/c17-16(18,19)27-10-3-1-9(2-4-10)8-21-6-5-11(22)13(15(21)26)14(25)20-7-12(23)24/h1-4,22H,5-8H2,(H,20,25)(H,23,24).

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

2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 388.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).