2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid

C17H16F3NO3 — CID 167939443

IUPAC2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid
SMILESCC(C)(c1cccc(-c2ccn(CC(=O)O)c(=O)c2)c1)C(F)(F)F
InChIInChI=1S/C17H16F3NO3/c1-16(2,17(18,19)20)13-5-3-4-11(8-13)12-6-7-21(10-15(23)24)14(22)9-12/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyVZJHXAGPMMCLPA-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.44
Rot. Bonds4

About 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid

2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid (PubChem CID 167939443) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid
PubChem CID167939443
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid
SMILESCC(C)(c1cccc(-c2ccn(CC(=O)O)c(=O)c2)c1)C(F)(F)F
InChIInChI=1S/C17H16F3NO3/c1-16(2,17(18,19)20)13-5-3-4-11(8-13)12-6-7-21(10-15(23)24)14(22)9-12/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyVZJHXAGPMMCLPA-UHFFFAOYSA-N
XLogP3.44
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid (CID 167939443) is 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid is CC(C)(c1cccc(-c2ccn(CC(=O)O)c(=O)c2)c1)C(F)(F)F.
What is the InChIKey of 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid?
The InChIKey is VZJHXAGPMMCLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-16(2,17(18,19)20)13-5-3-4-11(8-13)12-6-7-21(10-15(23)24)14(22)9-12/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid?
2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid has a molecular weight of 339.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1-pyridinyl]acetic acid is sourced from PubChem (CID 167939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).