2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid

C16H11F3N2O4 — CID 57374006

IUPAC2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1c(=O)oc2nc(-c3ccccc3)cc(C(F)(F)F)c21
InChIInChI=1S/C16H11F3N2O4/c1-8(14(22)23)21-12-10(16(17,18)19)7-11(9-5-3-2-4-6-9)20-13(12)25-15(21)24/h2-8H,1H3,(H,22,23)
InChIKeyZPHFRUACAVCQBS-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.32
Rot. Bonds3

About 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid

2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid (PubChem CID 57374006) has the molecular formula C16H11F3N2O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid
PubChem CID57374006
Molecular FormulaC16H11F3N2O4
Molecular Weight352.27 g/mol
Exact Mass352.07
IUPAC Name2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1c(=O)oc2nc(-c3ccccc3)cc(C(F)(F)F)c21
InChIInChI=1S/C16H11F3N2O4/c1-8(14(22)23)21-12-10(16(17,18)19)7-11(9-5-3-2-4-6-9)20-13(12)25-15(21)24/h2-8H,1H3,(H,22,23)
InChIKeyZPHFRUACAVCQBS-UHFFFAOYSA-N
XLogP3.32
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid (CID 57374006) is 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid is CC(C(=O)O)n1c(=O)oc2nc(-c3ccccc3)cc(C(F)(F)F)c21.
What is the InChIKey of 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid?
The InChIKey is ZPHFRUACAVCQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4/c1-8(14(22)23)21-12-10(16(17,18)19)7-11(9-5-3-2-4-6-9)20-13(12)25-15(21)24/h2-8H,1H3,(H,22,23).
What are the key properties of 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid?
2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid has a molecular weight of 352.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-phenyl-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 57374006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).