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

C14H17F3N6O — CID 56826945

IUPAC5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2)no1
InChIInChI=1S/C14H17F3N6O/c1-2-12-20-11(21-24-12)9-22-5-7-23(8-6-22)13-18-4-3-10(19-13)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyMFOGOVDPHOWKTM-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.76
Rot. Bonds4

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

5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 56826945) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID56826945
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2)no1
InChIInChI=1S/C14H17F3N6O/c1-2-12-20-11(21-24-12)9-22-5-7-23(8-6-22)13-18-4-3-10(19-13)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyMFOGOVDPHOWKTM-UHFFFAOYSA-N
XLogP1.76
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 56826945) is 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is CCc1nc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2)no1.
What is the InChIKey of 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is MFOGOVDPHOWKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-2-12-20-11(21-24-12)9-22-5-7-23(8-6-22)13-18-4-3-10(19-13)14(15,16)17/h3-4H,2,5-9H2,1H3.
What are the key properties of 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 342.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56826945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).