3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

C13H16F3N3O2 — CID 64586238

IUPAC3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O2/c1-2-12(10(20)21)5-3-7-19(8-12)11-17-6-4-9(18-11)13(14,15)16/h4,6H,2-3,5,7-8H2,1H3,(H,20,21)
InChIKeyHXCFESCNJIELBP-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.58
Rot. Bonds3

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

3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 64586238) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID64586238
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O2/c1-2-12(10(20)21)5-3-7-19(8-12)11-17-6-4-9(18-11)13(14,15)16/h4,6H,2-3,5,7-8H2,1H3,(H,20,21)
InChIKeyHXCFESCNJIELBP-UHFFFAOYSA-N
XLogP2.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 64586238) is 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is HXCFESCNJIELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-12(10(20)21)5-3-7-19(8-12)11-17-6-4-9(18-11)13(14,15)16/h4,6H,2-3,5,7-8H2,1H3,(H,20,21).
What are the key properties of 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 64586238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).