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

C23H27F3N6O3 — CID 55847886

IUPAC3-(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
SMILESCCCc1noc(CCC(=O)N2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)n1
InChIInChI=1S/C23H27F3N6O3/c1-3-5-18-27-19(34-29-18)8-9-20(33)32-12-10-31(11-13-32)15(2)22-28-21(30-35-22)16-6-4-7-17(14-16)23(24,25)26/h4,6-7,14-15H,3,5,8-13H2,1-2H3
InChIKeyWNBNFOOKEIUURQ-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.93
Rot. Bonds8

About 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

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 (PubChem CID 55847886) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID55847886
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name3-(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
SMILESCCCc1noc(CCC(=O)N2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)n1
InChIInChI=1S/C23H27F3N6O3/c1-3-5-18-27-19(34-29-18)8-9-20(33)32-12-10-31(11-13-32)15(2)22-28-21(30-35-22)16-6-4-7-17(14-16)23(24,25)26/h4,6-7,14-15H,3,5,8-13H2,1-2H3
InChIKeyWNBNFOOKEIUURQ-UHFFFAOYSA-N
XLogP3.93
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-phenoxy-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 55728524
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 55847757
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
2,2-dimethyl-N-[4-oxo-4-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butyl]propanamide
CID 55972997
3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one
CID 55972491
methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
CID 71934408
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55846981
N,N-di(propan-2-yl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propanamide
CID 60512834
(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55973253
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55972490
2-methyl-6-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]pyridine-3-carbonitrile
CID 55847888
methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
CID 60512684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1noc(CCC(=O)N2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is WNBNFOOKEIUURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-3-5-18-27-19(34-29-18)8-9-20(33)32-12-10-31(11-13-32)15(2)22-28-21(30-35-22)16-6-4-7-17(14-16)23(24,25)26/h4,6-7,14-15H,3,5,8-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 492.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55847886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).