8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

C24H23F10N3O8 — CID 155866493

About 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155866493) has the molecular formula C24H23F10N3O8 and a molecular weight of 671.44 g/mol. Its IUPAC name is 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155866493
• Molecular Formula: C24H23F10N3O8
• Molecular Weight: 671.44 g/mol
• Exact Mass: 671.13
• IUPAC Name: 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OCC1CCOC12CN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20FN3O2.3C2HF3O2/c19-16-2-1-6-21-17(16)23-11-15-5-9-24-18(15)12-22(13-18)10-14-3-7-20-8-4-14;3*3-2(4,5)1(6)7/h1-4,6-8,15H,5,9-13H2;3*(H,6,7)
• InChIKey: ILJHKNQHFJTNTK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.44
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 155866493) is 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCC1CCOC12CN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ILJHKNQHFJTNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2.3C2HF3O2/c19-16-2-1-6-21-17(16)23-11-15-5-9-24-18(15)12-22(13-18)10-14-3-7-20-8-4-14;3*3-2(4,5)1(6)7/h1-4,6-8,15H,5,9-13H2;3*(H,6,7).

What are the key properties of 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 671.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).