2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C21H24F3N5O2 — CID 42485311

IUPAC2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(N2CCCC2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-3-5-17(14-16)27-10-12-29(13-11-27)20(30)15-31-19-7-6-18(25-26-19)28-8-1-2-9-28/h3-7,14H,1-2,8-13,15H2
InChIKeyALDDKGGONNXPNG-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.82
Rot. Bonds5

About 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 42485311) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID42485311
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(N2CCCC2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-3-5-17(14-16)27-10-12-29(13-11-27)20(30)15-31-19-7-6-18(25-26-19)28-8-1-2-9-28/h3-7,14H,1-2,8-13,15H2
InChIKeyALDDKGGONNXPNG-UHFFFAOYSA-N
XLogP2.82
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121060530
2-(5,6,7,8-tetrahydroquinolin-4-yloxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90640951
2-pyrimidin-2-yloxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121086814
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 122281139
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121118531
2-(6-pyrazol-1-ylpyridazin-3-yl)oxy-1-[4-(6-pyrrolidin-1-ylpyridazin-4-yl)piperazin-1-yl]ethanone
CID 72718281
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
2-(2-fluorophenoxy)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334635

Frequently Asked Questions

What is the IUPAC name of 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 42485311) is 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(COc1ccc(N2CCCC2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is ALDDKGGONNXPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-3-5-17(14-16)27-10-12-29(13-11-27)20(30)15-31-19-7-6-18(25-26-19)28-8-1-2-9-28/h3-7,14H,1-2,8-13,15H2.
What are the key properties of 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 435.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42485311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).