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

C16H15F3N2O6 — CID 118176838

IUPAC2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=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)
InChIKeyQKKBOBXYVFWMTI-UHFFFAOYSA-N
MW388.30 g/mol
LogP1.33
Rot. Bonds6

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 Name2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118176838
Molecular FormulaC16H15F3N2O6
Molecular Weight388.30 g/mol
Exact Mass388.09
IUPAC Name2-[[4-hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=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)
InChIKeyQKKBOBXYVFWMTI-UHFFFAOYSA-N
XLogP1.33
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).