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

C23H23F3N4O3 — CID 52551149

IUPAC3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)18-6-4-5-17(15-18)22-27-20(33-28-22)16-29-10-12-30(13-11-29)21(31)9-14-32-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
InChIKeyFLRHVJSBSDZLDD-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.87
Rot. Bonds7

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

3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 52551149) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID52551149
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)18-6-4-5-17(15-18)22-27-20(33-28-22)16-29-10-12-30(13-11-29)21(31)9-14-32-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
InChIKeyFLRHVJSBSDZLDD-UHFFFAOYSA-N
XLogP3.87
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluorophenoxy)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 134042285
2-(4-ethoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042474
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52694220
4-phenoxy-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 55728524
3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 134042471
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099894

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (CID 52551149) is 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is O=C(CCOc1ccccc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1.
What is the InChIKey of 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FLRHVJSBSDZLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)18-6-4-5-17(15-18)22-27-20(33-28-22)16-29-10-12-30(13-11-29)21(31)9-14-32-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2.
What are the key properties of 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 460.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52551149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).