6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine

C26H36F3N7O — CID 145282151

IUPAC6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine
SMILES[H]/N=C1\CCC(N2CCC(c3ccc(OCCN4CCN(C(=C)C)CC4)cc3)CC2)=NN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C26H36F3N7O/c1-19(2)34-15-13-33(14-16-34)17-18-37-22-5-3-20(4-6-22)21-9-11-35(12-10-21)24-8-7-23(30)36(32-24)25(31)26(27,28)29/h3-6,21,30-31H,1,7-18H2,2H3/b30-23+,31-25+
InChIKeyHEGDZCRNXJNDBF-HOPNVPPNSA-N
MW519.62 g/mol
LogP4.32
Rot. Bonds6

About 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine

6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine (PubChem CID 145282151) has the molecular formula C26H36F3N7O and a molecular weight of 519.62 g/mol. Its IUPAC name is 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine.

Molecular Properties

Compound Name6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine
PubChem CID145282151
Molecular FormulaC26H36F3N7O
Molecular Weight519.62 g/mol
Exact Mass519.29
IUPAC Name6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine
SMILES[H]/N=C1\CCC(N2CCC(c3ccc(OCCN4CCN(C(=C)C)CC4)cc3)CC2)=NN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C26H36F3N7O/c1-19(2)34-15-13-33(14-16-34)17-18-37-22-5-3-20(4-6-22)21-9-11-35(12-10-21)24-8-7-23(30)36(32-24)25(31)26(27,28)29/h3-6,21,30-31H,1,7-18H2,2H3/b30-23+,31-25+
InChIKeyHEGDZCRNXJNDBF-HOPNVPPNSA-N
XLogP4.32
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propyl]piperazin-1-yl]ethanone
CID 46893584
6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 172516753
6-[4-[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 46892315
6'-[4-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-3'-(trifluoromethyl)spiro[1,3-dioxepine-2,7'-8H-[1,2,4]triazolo[4,3-b]pyridazine]-4,7-dione
CID 140555587
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 164518251
4-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]pyridine
CID 50950194
4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide
CID 3030046
2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid
CID 164518183
1-[2-[4-(4-hydroxy-4-methylcyclohexyl)phenoxy]ethyl]piperidin-4-ol
CID 163522241
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
N-(2-methoxyethyl)-2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]propanamide
CID 91488403

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine?
The IUPAC name of 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine (CID 145282151) is 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine.
What is the SMILES notation for 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine?
The canonical SMILES for 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine is [H]/N=C1\CCC(N2CCC(c3ccc(OCCN4CCN(C(=C)C)CC4)cc3)CC2)=NN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine?
The InChIKey is HEGDZCRNXJNDBF-HOPNVPPNSA-N. The full InChI is InChI=1S/C26H36F3N7O/c1-19(2)34-15-13-33(14-16-34)17-18-37-22-5-3-20(4-6-22)21-9-11-35(12-10-21)24-8-7-23(30)36(32-24)25(31)26(27,28)29/h3-6,21,30-31H,1,7-18H2,2H3/b30-23+,31-25+.
What are the key properties of 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine?
6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine has a molecular weight of 519.62 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(4-prop-1-en-2-ylpiperazin-1-yl)ethoxy]phenyl]piperidin-1-yl]-2-(2,2,2-trifluoroethanimidoyl)-4,5-dihydropyridazin-3-imine is sourced from PubChem (CID 145282151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).