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

C13H15F3N6O — CID 36786104

IUPAC3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1noc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C13H15F3N6O/c1-9-18-11(23-20-9)8-21-4-6-22(7-5-21)12-17-3-2-10(19-12)13(14,15)16/h2-3H,4-8H2,1H3
InChIKeyAFDPQSHNZZJODX-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.51
Rot. Bonds3

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

3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 36786104) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID36786104
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1noc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C13H15F3N6O/c1-9-18-11(23-20-9)8-21-4-6-22(7-5-21)12-17-3-2-10(19-12)13(14,15)16/h2-3H,4-8H2,1H3
InChIKeyAFDPQSHNZZJODX-UHFFFAOYSA-N
XLogP1.51
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 36786104) is 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1noc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is AFDPQSHNZZJODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c1-9-18-11(23-20-9)8-21-4-6-22(7-5-21)12-17-3-2-10(19-12)13(14,15)16/h2-3H,4-8H2,1H3.
What are the key properties of 3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 328.30 g/mol, XLogP of 1.51, 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-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 36786104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).