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

C12H14F3N3O2 — CID 64586237

IUPAC3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H14F3N3O2/c1-11(9(19)20)4-2-6-18(7-11)10-16-5-3-8(17-10)12(13,14)15/h3,5H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyGBTLWRHUQZTNNX-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.19
Rot. Bonds2

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

3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 64586237) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID64586237
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H14F3N3O2/c1-11(9(19)20)4-2-6-18(7-11)10-16-5-3-8(17-10)12(13,14)15/h3,5H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyGBTLWRHUQZTNNX-UHFFFAOYSA-N
XLogP2.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 64586237) is 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is GBTLWRHUQZTNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-11(9(19)20)4-2-6-18(7-11)10-16-5-3-8(17-10)12(13,14)15/h3,5H,2,4,6-7H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 64586237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).