2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid

C13H8F3NO3 — CID 59362344

IUPAC2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C13H8F3NO3/c14-9-4-7(5-10(15)11(9)16)6-17-3-1-2-8(12(17)18)13(19)20/h1-5H,6H2,(H,19,20)
InChIKeyNYAOMJDQMBIVPP-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.01
Rot. Bonds3

About 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid

2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid (PubChem CID 59362344) has the molecular formula C13H8F3NO3 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid
PubChem CID59362344
Molecular FormulaC13H8F3NO3
Molecular Weight283.21 g/mol
Exact Mass283.05
IUPAC Name2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C13H8F3NO3/c14-9-4-7(5-10(15)11(9)16)6-17-3-1-2-8(12(17)18)13(19)20/h1-5H,6H2,(H,19,20)
InChIKeyNYAOMJDQMBIVPP-UHFFFAOYSA-N
XLogP2.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid (CID 59362344) is 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid is O=C(O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is NYAOMJDQMBIVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c14-9-4-7(5-10(15)11(9)16)6-17-3-1-2-8(12(17)18)13(19)20/h1-5H,6H2,(H,19,20).
What are the key properties of 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid?
2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 283.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59362344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).