3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole

C17H21F3N4O — CID 120956938

IUPAC3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
SMILESCC(Cc1nc(C2CNCCN2C)no1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O/c1-11(12-4-3-5-13(9-12)17(18,19)20)8-15-22-16(23-25-15)14-10-21-6-7-24(14)2/h3-5,9,11,14,21H,6-8,10H2,1-2H3
InChIKeyIRVYUCKWYJPZKU-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.01
Rot. Bonds4

About 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole (PubChem CID 120956938) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
PubChem CID120956938
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
SMILESCC(Cc1nc(C2CNCCN2C)no1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O/c1-11(12-4-3-5-13(9-12)17(18,19)20)8-15-22-16(23-25-15)14-10-21-6-7-24(14)2/h3-5,9,11,14,21H,6-8,10H2,1-2H3
InChIKeyIRVYUCKWYJPZKU-UHFFFAOYSA-N
XLogP3.01
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
3-(1-methylpiperazin-2-yl)-5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole;hydrochloride
CID 120960732
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956939
2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
CID 120957011
[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride
CID 120960084
5-[1-(3-fluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961479
5-[(3-fluorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959053
3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
CID 120958537
3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 120959607
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole (CID 120956938) is 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole is CC(Cc1nc(C2CNCCN2C)no1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
The InChIKey is IRVYUCKWYJPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-11(12-4-3-5-13(9-12)17(18,19)20)8-15-22-16(23-25-15)14-10-21-6-7-24(14)2/h3-5,9,11,14,21H,6-8,10H2,1-2H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole has a molecular weight of 354.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120956938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).