4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one

C21H25F3N4O3 — CID 55846981

IUPAC4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESCCCc1noc(CCCC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H25F3N4O3/c1-2-5-17-25-18(31-26-17)8-4-9-19(29)27-10-12-28(13-11-27)20(30)15-6-3-7-16(14-15)21(22,23)24/h3,6-7,14H,2,4-5,8-13H2,1H3
InChIKeyIPTQCKKHQKNSPZ-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.35
Rot. Bonds7

About 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one

4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (PubChem CID 55846981) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
PubChem CID55846981
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESCCCc1noc(CCCC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H25F3N4O3/c1-2-5-17-25-18(31-26-17)8-4-9-19(29)27-10-12-28(13-11-27)20(30)15-6-3-7-16(14-15)21(22,23)24/h3,6-7,14H,2,4-5,8-13H2,1H3
InChIKeyIPTQCKKHQKNSPZ-UHFFFAOYSA-N
XLogP3.35
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one
CID 55847886
1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126780409
[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 86993489
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 38590366
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55826511
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
3-(3,4-dimethylphenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 55747101
1-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47043284
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 42767036
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029

Frequently Asked Questions

What is the IUPAC name of 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (CID 55846981) is 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is CCCc1noc(CCCC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The InChIKey is IPTQCKKHQKNSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-2-5-17-25-18(31-26-17)8-4-9-19(29)27-10-12-28(13-11-27)20(30)15-6-3-7-16(14-15)21(22,23)24/h3,6-7,14H,2,4-5,8-13H2,1H3.
What are the key properties of 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one has a molecular weight of 438.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).