3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole

C15H16ClF3N4O — CID 133431578

IUPAC3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole
SMILESCC1CN(c2nc(-c3cccc(Cl)c3)no2)CCN1CC(F)(F)F
InChIInChI=1S/C15H16ClF3N4O/c1-10-8-22(5-6-23(10)9-15(17,18)19)14-20-13(21-24-14)11-3-2-4-12(16)7-11/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyJABZDXFSNTTYKF-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.46
Rot. Bonds3

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

3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole (PubChem CID 133431578) has the molecular formula C15H16ClF3N4O and a molecular weight of 360.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole
PubChem CID133431578
Molecular FormulaC15H16ClF3N4O
Molecular Weight360.77 g/mol
Exact Mass360.10
IUPAC Name3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole
SMILESCC1CN(c2nc(-c3cccc(Cl)c3)no2)CCN1CC(F)(F)F
InChIInChI=1S/C15H16ClF3N4O/c1-10-8-22(5-6-23(10)9-15(17,18)19)14-20-13(21-24-14)11-3-2-4-12(16)7-11/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyJABZDXFSNTTYKF-UHFFFAOYSA-N
XLogP3.46
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole (CID 133431578) is 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole is CC1CN(c2nc(-c3cccc(Cl)c3)no2)CCN1CC(F)(F)F.
What is the InChIKey of 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole?
The InChIKey is JABZDXFSNTTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4O/c1-10-8-22(5-6-23(10)9-15(17,18)19)14-20-13(21-24-14)11-3-2-4-12(16)7-11/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole has a molecular weight of 360.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 133431578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).