(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

C11H11ClF3N3O2 — CID 145433430

IUPAC(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H11ClF3N3O2/c12-7-4-8(17-10(16-7)11(13,14)15)18-3-1-2-6(5-18)9(19)20/h4,6H,1-3,5H2,(H,19,20)/t6-/m1/s1
InChIKeyHEEKRYNBBMDRQI-ZCFIWIBFSA-N
MW309.68 g/mol
LogP2.45
Rot. Bonds2

About (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 145433430) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID145433430
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Name(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H11ClF3N3O2/c12-7-4-8(17-10(16-7)11(13,14)15)18-3-1-2-6(5-18)9(19)20/h4,6H,1-3,5H2,(H,19,20)/t6-/m1/s1
InChIKeyHEEKRYNBBMDRQI-ZCFIWIBFSA-N
XLogP2.45
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 145433430) is (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)C1.
What is the InChIKey of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is HEEKRYNBBMDRQI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11ClF3N3O2/c12-7-4-8(17-10(16-7)11(13,14)15)18-3-1-2-6(5-18)9(19)20/h4,6H,1-3,5H2,(H,19,20)/t6-/m1/s1.
What are the key properties of (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 309.68 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145433430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).