1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C17H16F6N4O — CID 55330868

IUPAC1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16F6N4O/c18-16(19,20)12-2-1-3-13(10-12)25-6-8-26(9-7-25)15(28)11-27-5-4-14(24-27)17(21,22)23/h1-5,10H,6-9,11H2
InChIKeyLEPJGCOSACMWML-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 55330868) has the molecular formula C17H16F6N4O and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID55330868
Molecular FormulaC17H16F6N4O
Molecular Weight406.33 g/mol
Exact Mass406.12
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16F6N4O/c18-16(19,20)12-2-1-3-13(10-12)25-6-8-26(9-7-25)15(28)11-27-5-4-14(24-27)17(21,22)23/h1-5,10H,6-9,11H2
InChIKeyLEPJGCOSACMWML-UHFFFAOYSA-N
XLogP3.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55969661
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
2-(1-ethylimidazol-2-yl)sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55508324
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446
2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
CID 121052702
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 119251468

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 55330868) is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is LEPJGCOSACMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O/c18-16(19,20)12-2-1-3-13(10-12)25-6-8-26(9-7-25)15(28)11-27-5-4-14(24-27)17(21,22)23/h1-5,10H,6-9,11H2.
What are the key properties of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 406.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 55330868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).