4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid

C11H13F3N4O3 — CID 175598195

IUPAC4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)nc2CO)CC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)8-5-15-9(7(6-19)16-8)17-1-3-18(4-2-17)10(20)21/h5,19H,1-4,6H2,(H,20,21)
InChIKeyZLCVIFGGIHCBQS-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.79
Rot. Bonds2

About 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid

4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 175598195) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID175598195
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)nc2CO)CC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)8-5-15-9(7(6-19)16-8)17-1-3-18(4-2-17)10(20)21/h5,19H,1-4,6H2,(H,20,21)
InChIKeyZLCVIFGGIHCBQS-UHFFFAOYSA-N
XLogP0.79
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid (CID 175598195) is 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(C(F)(F)F)nc2CO)CC1.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is ZLCVIFGGIHCBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c12-11(13,14)8-5-15-9(7(6-19)16-8)17-1-3-18(4-2-17)10(20)21/h5,19H,1-4,6H2,(H,20,21).
What are the key properties of 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175598195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).