5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid

C12H14F3N3O3 — CID 122051930

IUPAC5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(C(O)C(F)(F)F)C2)cn1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)10(19)7-2-1-3-18(6-7)9-5-16-8(4-17-9)11(20)21/h4-5,7,10,19H,1-3,6H2,(H,20,21)
InChIKeyHRXWMQDLRUXIGP-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.31
Rot. Bonds3

About 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid

5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122051930) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122051930
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(C(O)C(F)(F)F)C2)cn1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)10(19)7-2-1-3-18(6-7)9-5-16-8(4-17-9)11(20)21/h4-5,7,10,19H,1-3,6H2,(H,20,21)
InChIKeyHRXWMQDLRUXIGP-UHFFFAOYSA-N
XLogP1.31
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid (CID 122051930) is 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCCC(C(O)C(F)(F)F)C2)cn1.
What is the InChIKey of 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is HRXWMQDLRUXIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)10(19)7-2-1-3-18(6-7)9-5-16-8(4-17-9)11(20)21/h4-5,7,10,19H,1-3,6H2,(H,20,21).
What are the key properties of 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122051930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).