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

C14H18F3N3O2 — CID 58576147

IUPAC4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)12-4-3-11(10-18-12)20-8-6-19(7-9-20)5-1-2-13(21)22/h3-4,10H,1-2,5-9H2,(H,21,22)
InChIKeySTTWSBDPBFJKOV-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.09
Rot. Bonds5

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

4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid (PubChem CID 58576147) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid
PubChem CID58576147
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)12-4-3-11(10-18-12)20-8-6-19(7-9-20)5-1-2-13(21)22/h3-4,10H,1-2,5-9H2,(H,21,22)
InChIKeySTTWSBDPBFJKOV-UHFFFAOYSA-N
XLogP2.09
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid (CID 58576147) is 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid?
The InChIKey is STTWSBDPBFJKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)12-4-3-11(10-18-12)20-8-6-19(7-9-20)5-1-2-13(21)22/h3-4,10H,1-2,5-9H2,(H,21,22).
What are the key properties of 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid?
4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid has a molecular weight of 317.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 58576147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).