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

C13H16F3N3O2 — CID 121305954

IUPAC3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC1(C)CN(c2ncc(C(F)(F)F)cn2)CCC1C(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-12(2)7-19(4-3-9(12)10(20)21)11-17-5-8(6-18-11)13(14,15)16/h5-6,9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyUFZJAAXOCPSDEH-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.43
Rot. Bonds2

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

3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 121305954) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID121305954
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC1(C)CN(c2ncc(C(F)(F)F)cn2)CCC1C(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-12(2)7-19(4-3-9(12)10(20)21)11-17-5-8(6-18-11)13(14,15)16/h5-6,9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyUFZJAAXOCPSDEH-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 121305954) is 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is CC1(C)CN(c2ncc(C(F)(F)F)cn2)CCC1C(=O)O.
What is the InChIKey of 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UFZJAAXOCPSDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(2)7-19(4-3-9(12)10(20)21)11-17-5-8(6-18-11)13(14,15)16/h5-6,9H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 121305954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).