4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid

C12H15F3N4O2 — CID 56867392

IUPAC4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2nccc(CCC(F)(F)F)n2)CCN1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)3-1-8-2-4-17-11(18-8)19-6-5-16-9(7-19)10(20)21/h2,4,9,16H,1,3,5-7H2,(H,20,21)
InChIKeyOZKYOBMELJRFFN-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.83
Rot. Bonds4

About 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid

4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid (PubChem CID 56867392) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
PubChem CID56867392
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2nccc(CCC(F)(F)F)n2)CCN1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)3-1-8-2-4-17-11(18-8)19-6-5-16-9(7-19)10(20)21/h2,4,9,16H,1,3,5-7H2,(H,20,21)
InChIKeyOZKYOBMELJRFFN-UHFFFAOYSA-N
XLogP0.83
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid (CID 56867392) is 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid is O=C(O)C1CN(c2nccc(CCC(F)(F)F)n2)CCN1.
What is the InChIKey of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
The InChIKey is OZKYOBMELJRFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)3-1-8-2-4-17-11(18-8)19-6-5-16-9(7-19)10(20)21/h2,4,9,16H,1,3,5-7H2,(H,20,21).
What are the key properties of 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?
4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56867392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).