1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

C12H14F3N3O2 — CID 126848976

IUPAC1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)5-9-4-10(17-7-16-9)18-3-1-2-8(6-18)11(19)20/h4,7-8H,1-3,5-6H2,(H,19,20)
InChIKeyUUIYVJSIWMJUOD-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.88
Rot. Bonds3

About 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 126848976) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID126848976
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)5-9-4-10(17-7-16-9)18-3-1-2-8(6-18)11(19)20/h4,7-8H,1-3,5-6H2,(H,19,20)
InChIKeyUUIYVJSIWMJUOD-UHFFFAOYSA-N
XLogP1.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 126848976) is 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2cc(CC(F)(F)F)ncn2)C1.
What is the InChIKey of 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is UUIYVJSIWMJUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)5-9-4-10(17-7-16-9)18-3-1-2-8(6-18)11(19)20/h4,7-8H,1-3,5-6H2,(H,19,20).
What are the key properties of 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126848976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).