1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C21H23F3N4O — CID 91632710

IUPAC1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCCC3)CC1
InChIInChI=1S/C21H23F3N4O/c22-21(23,24)17-6-3-4-15(12-17)13-20(29)28-10-8-27(9-11-28)19-14-16-5-1-2-7-18(16)25-26-19/h3-4,6,12,14H,1-2,5,7-11,13H2
InChIKeyDUIWYSVIYPAZMJ-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 91632710) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID91632710
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCCC3)CC1
InChIInChI=1S/C21H23F3N4O/c22-21(23,24)17-6-3-4-15(12-17)13-20(29)28-10-8-27(9-11-28)19-14-16-5-1-2-7-18(16)25-26-19/h3-4,6,12,14H,1-2,5,7-11,13H2
InChIKeyDUIWYSVIYPAZMJ-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 122281139
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 122281024
2-(4-chlorophenyl)-1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122281075
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91818391
3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281635
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91629507
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 91632710) is 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCCC3)CC1.
What is the InChIKey of 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DUIWYSVIYPAZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c22-21(23,24)17-6-3-4-15(12-17)13-20(29)28-10-8-27(9-11-28)19-14-16-5-1-2-7-18(16)25-26-19/h3-4,6,12,14H,1-2,5,7-11,13H2.
What are the key properties of 1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 404.44 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-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91632710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).