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

C22H25F3N6O2 — CID 55847757

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)n1
InChIInChI=1S/C22H25F3N6O2/c1-14-11-15(2)31(27-14)13-19(32)30-9-7-29(8-10-30)16(3)21-26-20(28-33-21)17-5-4-6-18(12-17)22(23,24)25/h4-6,11-12,16H,7-10,13H2,1-3H3
InChIKeyJGGFUCBOQFUKHT-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.47
Rot. Bonds5

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

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone (PubChem CID 55847757) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
PubChem CID55847757
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)n1
InChIInChI=1S/C22H25F3N6O2/c1-14-11-15(2)31(27-14)13-19(32)30-9-7-29(8-10-30)16(3)21-26-20(28-33-21)17-5-4-6-18(12-17)22(23,24)25/h4-6,11-12,16H,7-10,13H2,1-3H3
InChIKeyJGGFUCBOQFUKHT-UHFFFAOYSA-N
XLogP3.47
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
4-phenoxy-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 55728524
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
2-(3,5-dimethylpyrazol-1-yl)-1-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]ethanone
CID 110242920
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
(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
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
2-methyl-6-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]pyridine-3-carbonitrile
CID 55847888
N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 55837613
N-(dicyclopropylmethyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 60512591

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone?
The InChIKey is JGGFUCBOQFUKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-14-11-15(2)31(27-14)13-19(32)30-9-7-29(8-10-30)16(3)21-26-20(28-33-21)17-5-4-6-18(12-17)22(23,24)25/h4-6,11-12,16H,7-10,13H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone has a molecular weight of 462.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55847757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).