6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C23H30F3N5O — CID 172516753

IUPAC6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C23H30F3N5O/c1-2-3-4-5-16-32-19-8-6-17(7-9-19)18-12-14-30(15-13-18)21-11-10-20-27-28-22(23(24,25)26)31(20)29-21/h6-9,18H,2-5,10-16H2,1H3
InChIKeyCJESCFVMHRXFEX-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.24
Rot. Bonds7

About 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172516753) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID172516753
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C23H30F3N5O/c1-2-3-4-5-16-32-19-8-6-17(7-9-19)18-12-14-30(15-13-18)21-11-10-20-27-28-22(23(24,25)26)31(20)29-21/h6-9,18H,2-5,10-16H2,1H3
InChIKeyCJESCFVMHRXFEX-UHFFFAOYSA-N
XLogP5.24
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[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
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
6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 172516783
6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 91157995
6-[2-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-6-azaspiro[2.5]octan-6-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 162587612
N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide
CID 167147780
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
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[5-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]pentoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 164821656
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
1-cyclohexyl-4-heptoxybenzene
CID 56628106

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 172516753) is 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CJESCFVMHRXFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-2-3-4-5-16-32-19-8-6-17(7-9-19)18-12-14-30(15-13-18)21-11-10-20-27-28-22(23(24,25)26)31(20)29-21/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 449.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172516753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).