3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid

C13H16F3N3O2 — CID 58576137

IUPAC3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-2-1-10(9-17-11)19-7-5-18(6-8-19)4-3-12(20)21/h1-2,9H,3-8H2,(H,20,21)
InChIKeyMAOGXKDLKSJHJY-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.70
Rot. Bonds4

About 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid

3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 58576137) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid
PubChem CID58576137
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-2-1-10(9-17-11)19-7-5-18(6-8-19)4-3-12(20)21/h1-2,9H,3-8H2,(H,20,21)
InChIKeyMAOGXKDLKSJHJY-UHFFFAOYSA-N
XLogP1.70
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid (CID 58576137) is 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid?
The InChIKey is MAOGXKDLKSJHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11-2-1-10(9-17-11)19-7-5-18(6-8-19)4-3-12(20)21/h1-2,9H,3-8H2,(H,20,21).
What are the key properties of 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid?
3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 58576137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).