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

C22H27F3N4O3 — CID 38590366

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C22H27F3N4O3/c1-21(2,3)20-26-17(32-27-20)9-6-10-18(30)28-11-13-29(14-12-28)19(31)15-7-4-5-8-16(15)22(23,24)25/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyVHJLDXOJLSTFLL-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.69
Rot. Bonds5

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

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (PubChem CID 38590366) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
PubChem CID38590366
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C22H27F3N4O3/c1-21(2,3)20-26-17(32-27-20)9-6-10-18(30)28-11-13-29(14-12-28)19(31)15-7-4-5-8-16(15)22(23,24)25/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyVHJLDXOJLSTFLL-UHFFFAOYSA-N
XLogP3.69
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55627267
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 39917974
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 55670430
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butan-1-one
CID 55668574
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 108536244
2-[4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55668049
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120747962
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55668973
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55846981

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one (CID 38590366) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
The InChIKey is VHJLDXOJLSTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-21(2,3)20-26-17(32-27-20)9-6-10-18(30)28-11-13-29(14-12-28)19(31)15-7-4-5-8-16(15)22(23,24)25/h4-5,7-8H,6,9-14H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one has a molecular weight of 452.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 38590366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).