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

C21H18F3N3O6 — CID 73051745

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

2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73051745) has the molecular formula C21H18F3N3O6 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 73051745
• Molecular Formula: C21H18F3N3O6
• Molecular Weight: 465.38 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)C1=O
• InChI: InChI=1S/C21H18F3N3O6/c22-21(23,24)16-6-5-14(9-25-16)33-13-3-1-12(2-4-13)11-27-8-7-15(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,28H,7-8,10-11H2,(H,26,31)(H,29,30)
• InChIKey: DONGIVONUJIUIF-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73051745) is 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)C1=O.

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

The InChIKey is DONGIVONUJIUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c22-21(23,24)16-6-5-14(9-25-16)33-13-3-1-12(2-4-13)11-27-8-7-15(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,28H,7-8,10-11H2,(H,26,31)(H,29,30).

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

2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 465.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-6-oxo-1-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73051745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).