2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C20H19F4N5O3 — CID 46676956

About 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 46676956) has the molecular formula C20H19F4N5O3 and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• PubChem CID: 46676956
• Molecular Formula: C20H19F4N5O3
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.14
• IUPAC Name: 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• SMILES: O=C(OCCOc1ccccc1F)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
• InChI: InChI=1S/C20H19F4N5O3/c21-14-3-1-2-4-15(14)31-11-12-32-18(30)13-7-9-28(10-8-13)17-6-5-16-25-26-19(20(22,23)24)29(16)27-17/h1-6,13H,7-12H2
• InChIKey: LZIAMHLTMLZPIO-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The IUPAC name of 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 46676956) is 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The canonical SMILES for 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is O=C(OCCOc1ccccc1F)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.

What is the InChIKey of 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The InChIKey is LZIAMHLTMLZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O3/c21-14-3-1-2-4-15(14)31-11-12-32-18(30)13-7-9-28(10-8-13)17-6-5-16-25-26-19(20(22,23)24)29(16)27-17/h1-6,13H,7-12H2.

What are the key properties of 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 453.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46676956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).