2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid

C12H13F3N2O4 — CID 61012881

IUPAC2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C12H13F3N2O4/c1-2-5-17(6-9(18)19)11(21)7-3-4-8(12(13,14)15)16-10(7)20/h3-4H,2,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyVQARLJIBUIUJFI-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.33
Rot. Bonds5

About 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid

2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid (PubChem CID 61012881) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid
PubChem CID61012881
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C12H13F3N2O4/c1-2-5-17(6-9(18)19)11(21)7-3-4-8(12(13,14)15)16-10(7)20/h3-4H,2,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyVQARLJIBUIUJFI-UHFFFAOYSA-N
XLogP1.33
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid (CID 61012881) is 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid?
The InChIKey is VQARLJIBUIUJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-2-5-17(6-9(18)19)11(21)7-3-4-8(12(13,14)15)16-10(7)20/h3-4H,2,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid?
2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid has a molecular weight of 306.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-propylamino]acetic acid is sourced from PubChem (CID 61012881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).