3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole

C21H22F2N4O — CID 118384967

IUPAC3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole
SMILESCc1ccccc1CN1CCN(c2nc(Cc3ccc(F)c(F)c3)no2)CC1
InChIInChI=1S/C21H22F2N4O/c1-15-4-2-3-5-17(15)14-26-8-10-27(11-9-26)21-24-20(25-28-21)13-16-6-7-18(22)19(23)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyJKSXDQJBPIXQAC-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.57
Rot. Bonds5

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

3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole (PubChem CID 118384967) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole
PubChem CID118384967
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole
SMILESCc1ccccc1CN1CCN(c2nc(Cc3ccc(F)c(F)c3)no2)CC1
InChIInChI=1S/C21H22F2N4O/c1-15-4-2-3-5-17(15)14-26-8-10-27(11-9-26)21-24-20(25-28-21)13-16-6-7-18(22)19(23)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyJKSXDQJBPIXQAC-UHFFFAOYSA-N
XLogP3.57
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole 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-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole (CID 118384967) is 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole is Cc1ccccc1CN1CCN(c2nc(Cc3ccc(F)c(F)c3)no2)CC1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole?
The InChIKey is JKSXDQJBPIXQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-15-4-2-3-5-17(15)14-26-8-10-27(11-9-26)21-24-20(25-28-21)13-16-6-7-18(22)19(23)12-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole?
3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole has a molecular weight of 384.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118384967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).