3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C23H23F3N4O2 — CID 3239449

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-16-5-7-17(8-6-16)22-27-20(32-28-22)9-10-21(31)30-13-11-29(12-14-30)19-4-2-3-18(15-19)23(24,25)26/h2-8,15H,9-14H2,1H3
InChIKeyFASSYIBSBVFGTC-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.35
Rot. Bonds5

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 3239449) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID3239449
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-16-5-7-17(8-6-16)22-27-20(32-28-22)9-10-21(31)30-13-11-29(12-14-30)19-4-2-3-18(15-19)23(24,25)26/h2-8,15H,9-14H2,1H3
InChIKeyFASSYIBSBVFGTC-UHFFFAOYSA-N
XLogP4.35
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 3239449) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is FASSYIBSBVFGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-16-5-7-17(8-6-16)22-27-20(32-28-22)9-10-21(31)30-13-11-29(12-14-30)19-4-2-3-18(15-19)23(24,25)26/h2-8,15H,9-14H2,1H3.
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 444.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3239449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).