2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

C23H23F3N4O3 — CID 134042382

IUPAC2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)19-8-4-7-18(13-19)22-27-20(33-28-22)14-29-9-11-30(12-10-29)21(31)16-32-15-17-5-2-1-3-6-17/h1-8,13H,9-12,14-16H2
InChIKeyPKMHGGFAGIQEQY-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.62
Rot. Bonds7

About 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 134042382) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID134042382
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)19-8-4-7-18(13-19)22-27-20(33-28-22)14-29-9-11-30(12-10-29)21(31)16-32-15-17-5-2-1-3-6-17/h1-8,13H,9-12,14-16H2
InChIKeyPKMHGGFAGIQEQY-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619
(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
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-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099841
3-(2-fluorophenoxy)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 134042285
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
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
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
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
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 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 134042382) is 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is O=C(COCc1ccccc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1.
What is the InChIKey of 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is PKMHGGFAGIQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)19-8-4-7-18(13-19)22-27-20(33-28-22)14-29-9-11-30(12-10-29)21(31)16-32-15-17-5-2-1-3-6-17/h1-8,13H,9-12,14-16H2.
What are the key properties of 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 460.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134042382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).