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

C13H16F3N3O2 — CID 122106581

IUPAC5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(N2CC(C)CC(C(=O)O)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-7-3-9(11(20)21)6-19(5-7)12-17-8(2)4-10(18-12)13(14,15)16/h4,7,9H,3,5-6H2,1-2H3,(H,20,21)
InChIKeyQLVPYCUAEHWROM-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.35
Rot. Bonds2

About 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 122106581) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID122106581
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(N2CC(C)CC(C(=O)O)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-7-3-9(11(20)21)6-19(5-7)12-17-8(2)4-10(18-12)13(14,15)16/h4,7,9H,3,5-6H2,1-2H3,(H,20,21)
InChIKeyQLVPYCUAEHWROM-UHFFFAOYSA-N
XLogP2.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 122106581) is 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is Cc1cc(C(F)(F)F)nc(N2CC(C)CC(C(=O)O)C2)n1.
What is the InChIKey of 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is QLVPYCUAEHWROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-7-3-9(11(20)21)6-19(5-7)12-17-8(2)4-10(18-12)13(14,15)16/h4,7,9H,3,5-6H2,1-2H3,(H,20,21).
What are the key properties of 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122106581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).