3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid

C14H19F3N4O2 — CID 146141688

IUPAC3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCc1nc(N2CCN(CCC(=O)O)CC2C)cc(C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O2/c1-9-8-20(4-3-13(22)23)5-6-21(9)12-7-11(14(15,16)17)18-10(2)19-12/h7,9H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyFDRJIADCJWFWHQ-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.79
Rot. Bonds4

About 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 146141688) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID146141688
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCc1nc(N2CCN(CCC(=O)O)CC2C)cc(C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O2/c1-9-8-20(4-3-13(22)23)5-6-21(9)12-7-11(14(15,16)17)18-10(2)19-12/h7,9H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyFDRJIADCJWFWHQ-UHFFFAOYSA-N
XLogP1.79
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic 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-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 146141688) is 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid is Cc1nc(N2CCN(CCC(=O)O)CC2C)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is FDRJIADCJWFWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-9-8-20(4-3-13(22)23)5-6-21(9)12-7-11(14(15,16)17)18-10(2)19-12/h7,9H,3-6,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 332.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146141688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).