8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

C26H28F9N3O8 — CID 155831403

About 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155831403) has the molecular formula C26H28F9N3O8 and a molecular weight of 681.51 g/mol. Its IUPAC name is 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831403
• Molecular Formula: C26H28F9N3O8
• Molecular Weight: 681.51 g/mol
• Exact Mass: 681.17
• IUPAC Name: 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCCC2CCOC23CN(Cc2ccncc2)C3)ccn1
• InChI: InChI=1S/C20H25N3O2.3C2HF3O2/c1-7-21-8-2-17(1)13-23-15-20(16-23)19(6-12-25-20)5-11-24-14-18-3-9-22-10-4-18;3*3-2(4,5)1(6)7/h1-4,7-10,19H,5-6,11-16H2;3*(H,6,7)
• InChIKey: LTPOOAQHVWTWSY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
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 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 155831403) is 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCCC2CCOC23CN(Cc2ccncc2)C3)ccn1.

What is the InChIKey of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LTPOOAQHVWTWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.3C2HF3O2/c1-7-21-8-2-17(1)13-23-15-20(16-23)19(6-12-25-20)5-11-24-14-18-3-9-22-10-4-18;3*3-2(4,5)1(6)7/h1-4,7-10,19H,5-6,11-16H2;3*(H,6,7).

What are the key properties of 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 681.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).