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

C13H15F3N6O — CID 163352665

IUPAC2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1ccnc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C13H15F3N6O/c1-9-2-3-17-12(18-9)22-6-4-21(5-7-22)8-10-19-20-11(23-10)13(14,15)16/h2-3H,4-8H2,1H3
InChIKeyKCWGTWWCQGCAIZ-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.51
Rot. Bonds3

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

2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 163352665) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID163352665
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1ccnc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C13H15F3N6O/c1-9-2-3-17-12(18-9)22-6-4-21(5-7-22)8-10-19-20-11(23-10)13(14,15)16/h2-3H,4-8H2,1H3
InChIKeyKCWGTWWCQGCAIZ-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 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 163352665) is 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is Cc1ccnc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1.
What is the InChIKey of 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is KCWGTWWCQGCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c1-9-2-3-17-12(18-9)22-6-4-21(5-7-22)8-10-19-20-11(23-10)13(14,15)16/h2-3H,4-8H2,1H3.
What are the key properties of 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-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 2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 163352665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).