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

C24H25F3N4O2 — CID 42596901

IUPAC1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1
InChIInChI=1S/C24H25F3N4O2/c1-16-3-4-17(2)20(15-16)30-11-13-31(14-12-30)22(32)10-9-21-28-23(29-33-21)18-5-7-19(8-6-18)24(25,26)27/h3-8,15H,9-14H2,1-2H3
InChIKeyUIBQZXPXJUWVIV-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.65
Rot. Bonds5

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

1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 42596901) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID42596901
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1
InChIInChI=1S/C24H25F3N4O2/c1-16-3-4-17(2)20(15-16)30-11-13-31(14-12-30)22(32)10-9-21-28-23(29-33-21)18-5-7-19(8-6-18)24(25,26)27/h3-8,15H,9-14H2,1-2H3
InChIKeyUIBQZXPXJUWVIV-UHFFFAOYSA-N
XLogP4.65
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821710
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 26334207
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 42628049
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 6927988
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 131936248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one (CID 42596901) is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is UIBQZXPXJUWVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-16-3-4-17(2)20(15-16)30-11-13-31(14-12-30)22(32)10-9-21-28-23(29-33-21)18-5-7-19(8-6-18)24(25,26)27/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 458.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 42596901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).