1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C17H16ClF3N4O2 — CID 139547947

IUPAC1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C17H16ClF3N4O2/c18-14-5-6-15(23-22-14)24-7-9-25(10-8-24)16(26)11-12-1-3-13(4-2-12)27-17(19,20)21/h1-6H,7-11H2
InChIKeyARBMSPPXUVUNMB-UHFFFAOYSA-N
MW400.79 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 139547947) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID139547947
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C17H16ClF3N4O2/c18-14-5-6-15(23-22-14)24-7-9-25(10-8-24)16(26)11-12-1-3-13(4-2-12)27-17(19,20)21/h1-6H,7-11H2
InChIKeyARBMSPPXUVUNMB-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 155161520
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone
CID 142616895
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone
CID 160987829
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 53203400
1-[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 121038220
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
1-[4-[6-(aminomethyl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
CID 153436126
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122345972
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225
[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 139416145
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 139547947) is 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ARBMSPPXUVUNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c18-14-5-6-15(23-22-14)24-7-9-25(10-8-24)16(26)11-12-1-3-13(4-2-12)27-17(19,20)21/h1-6H,7-11H2.
What are the key properties of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 400.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 139547947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).