1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol

C25H28FN3O2 — CID 122184703

IUPAC1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIInChI=1S/C25H28FN3O2/c26-21-7-5-20(6-8-21)25-12-9-22(27-28-25)2-1-17-31-24-10-3-19(4-11-24)18-29-15-13-23(30)14-16-29/h3-12,23,30H,1-2,13-18H2
InChIKeyXFYUYPSWQGVSKG-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.25
Rot. Bonds8

About 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol

1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol (PubChem CID 122184703) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol
PubChem CID122184703
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIInChI=1S/C25H28FN3O2/c26-21-7-5-20(6-8-21)25-12-9-22(27-28-25)2-1-17-31-24-10-3-19(4-11-24)18-29-15-13-23(30)14-16-29/h3-12,23,30H,1-2,13-18H2
InChIKeyXFYUYPSWQGVSKG-UHFFFAOYSA-N
XLogP4.25
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol (CID 122184703) is 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol is OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1.
What is the InChIKey of 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol?
The InChIKey is XFYUYPSWQGVSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-21-7-5-20(6-8-21)25-12-9-22(27-28-25)2-1-17-31-24-10-3-19(4-11-24)18-29-15-13-23(30)14-16-29/h3-12,23,30H,1-2,13-18H2.
What are the key properties of 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol?
1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol has a molecular weight of 421.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 122184703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).