4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid

C14H16F3N3O3 — CID 2741588

IUPAC4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-5-18-13(10)20-8-6-19(7-9-20)11(21)3-4-12(22)23/h1-2,5H,3-4,6-9H2,(H,22,23)
InChIKeyQJMNEYFWSOIYCD-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.61
Rot. Bonds4

About 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid

4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid (PubChem CID 2741588) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
PubChem CID2741588
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-5-18-13(10)20-8-6-19(7-9-20)11(21)3-4-12(22)23/h1-2,5H,3-4,6-9H2,(H,22,23)
InChIKeyQJMNEYFWSOIYCD-UHFFFAOYSA-N
XLogP1.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
3-amino-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 107325193
(1-methylpyrazol-4-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 172899991
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]benzamide
CID 42705995
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11639257
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid (CID 2741588) is 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid?
The InChIKey is QJMNEYFWSOIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-5-18-13(10)20-8-6-19(7-9-20)11(21)3-4-12(22)23/h1-2,5H,3-4,6-9H2,(H,22,23).
What are the key properties of 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid?
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid has a molecular weight of 331.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 2741588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).