3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C14H17F3N6O — CID 155941729

IUPAC3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nc(N2CCN(Cc3nc(C)no3)CC2)n1
InChIInChI=1S/C14H17F3N6O/c1-9-7-11(14(15,16)17)20-13(18-9)23-5-3-22(4-6-23)8-12-19-10(2)21-24-12/h7H,3-6,8H2,1-2H3
InChIKeyIMJYWKIHOVBNNH-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.82
Rot. Bonds3

About 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 155941729) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID155941729
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nc(N2CCN(Cc3nc(C)no3)CC2)n1
InChIInChI=1S/C14H17F3N6O/c1-9-7-11(14(15,16)17)20-13(18-9)23-5-3-22(4-6-23)8-12-19-10(2)21-24-12/h7H,3-6,8H2,1-2H3
InChIKeyIMJYWKIHOVBNNH-UHFFFAOYSA-N
XLogP1.82
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole 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-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 155941729) is 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cc(C(F)(F)F)nc(N2CCN(Cc3nc(C)no3)CC2)n1.
What is the InChIKey of 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IMJYWKIHOVBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-9-7-11(14(15,16)17)20-13(18-9)23-5-3-22(4-6-23)8-12-19-10(2)21-24-12/h7H,3-6,8H2,1-2H3.
What are the key properties of 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 342.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155941729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).