4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid

C12H15F3N4O2 — CID 63067208

IUPAC4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
SMILESO=C(O)CC(N1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9(8-10(20)21)18-4-6-19(7-5-18)11-16-2-1-3-17-11/h1-3,9H,4-8H2,(H,20,21)
InChIKeyGVXXSPATZWMUBK-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.00
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid

4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid (PubChem CID 63067208) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
PubChem CID63067208
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
SMILESO=C(O)CC(N1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9(8-10(20)21)18-4-6-19(7-5-18)11-16-2-1-3-17-11/h1-3,9H,4-8H2,(H,20,21)
InChIKeyGVXXSPATZWMUBK-UHFFFAOYSA-N
XLogP1.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid (CID 63067208) is 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid is O=C(O)CC(N1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The InChIKey is GVXXSPATZWMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)9(8-10(20)21)18-4-6-19(7-5-18)11-16-2-1-3-17-11/h1-3,9H,4-8H2,(H,20,21).
What are the key properties of 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 63067208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).