[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate

C14H9F3N2O4 — CID 2558607

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H9F3N2O4/c15-8-3-4-9(12(17)11(8)16)19-10(20)6-23-14(22)7-2-1-5-18-13(7)21/h1-5H,6H2,(H,18,21)(H,19,20)
InChIKeyWYHMNWMFUWACIL-UHFFFAOYSA-N
MW326.23 g/mol
LogP1.59
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2558607) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2558607
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H9F3N2O4/c15-8-3-4-9(12(17)11(8)16)19-10(20)6-23-14(22)7-2-1-5-18-13(7)21/h1-5H,6H2,(H,18,21)(H,19,20)
InChIKeyWYHMNWMFUWACIL-UHFFFAOYSA-N
XLogP1.59
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2558607) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate is O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is WYHMNWMFUWACIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c15-8-3-4-9(12(17)11(8)16)19-10(20)6-23-14(22)7-2-1-5-18-13(7)21/h1-5H,6H2,(H,18,21)(H,19,20).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2558607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).