1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C20H21F3N4O2 — CID 122281139

IUPAC1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-5-16(12-15)29-13-19(28)27-9-7-26(8-10-27)18-11-14-3-1-6-17(14)24-25-18/h2,4-5,11-12H,1,3,6-10,13H2
InChIKeyAHKJCLPWVQPKNC-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.71
Rot. Bonds4

About 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 122281139) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID122281139
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-5-16(12-15)29-13-19(28)27-9-7-26(8-10-27)18-11-14-3-1-6-17(14)24-25-18/h2,4-5,11-12H,1,3,6-10,13H2
InChIKeyAHKJCLPWVQPKNC-UHFFFAOYSA-N
XLogP2.71
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91632710
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121060530
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-pyridazin-3-yloxyethanone
CID 122281458
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 122281154
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281635
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-(6-pyrrolidin-1-ylpyridazin-3-yl)oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 42485311
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
2-(5,6,7,8-tetrahydroquinolin-4-yloxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90640951
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122269137

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 122281139) is 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCC3)CC1.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is AHKJCLPWVQPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-5-16(12-15)29-13-19(28)27-9-7-26(8-10-27)18-11-14-3-1-6-17(14)24-25-18/h2,4-5,11-12H,1,3,6-10,13H2.
What are the key properties of 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 406.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 122281139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).