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

C28H24F4N4O3 — CID 46099894

IUPAC2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1
InChIInChI=1S/C28H24F4N4O3/c29-23-7-9-24(10-8-23)38-18-25(37)36-13-11-35(12-14-36)17-19-3-1-4-20(15-19)26-33-27(39-34-26)21-5-2-6-22(16-21)28(30,31)32/h1-10,15-16H,11-14,17-18H2
InChIKeyQCGRIIQKCLNCMU-UHFFFAOYSA-N
MW540.52 g/mol
LogP5.28
Rot. Bonds7

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

2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 46099894) has the molecular formula C28H24F4N4O3 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID46099894
Molecular FormulaC28H24F4N4O3
Molecular Weight540.52 g/mol
Exact Mass540.18
IUPAC Name2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1
InChIInChI=1S/C28H24F4N4O3/c29-23-7-9-24(10-8-23)38-18-25(37)36-13-11-35(12-14-36)17-19-3-1-4-20(15-19)26-33-27(39-34-26)21-5-2-6-22(16-21)28(30,31)32/h1-10,15-16H,11-14,17-18H2
InChIKeyQCGRIIQKCLNCMU-UHFFFAOYSA-N
XLogP5.28
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099841
1-(4-benzylpiperazin-1-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266774
2-(4-ethoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042474
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile
CID 98423332
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149
2-(4-fluorophenoxy)-1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 78877405
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide
CID 98213562
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 46099889
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-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-morpholin-4-ylethanone
CID 45032454

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 46099894) is 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QCGRIIQKCLNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O3/c29-23-7-9-24(10-8-23)38-18-25(37)36-13-11-35(12-14-36)17-19-3-1-4-20(15-19)26-33-27(39-34-26)21-5-2-6-22(16-21)28(30,31)32/h1-10,15-16H,11-14,17-18H2.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 540.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46099894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).