8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

C26H27F10N3O8 — CID 155845908

About 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155845908) has the molecular formula C26H27F10N3O8 and a molecular weight of 699.50 g/mol. Its IUPAC name is 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845908
• Molecular Formula: C26H27F10N3O8
• Molecular Weight: 699.50 g/mol
• Exact Mass: 699.16
• IUPAC Name: 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OCCC1CCOC2(C1)CN(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/C20H24FN3O2.3C2HF3O2/c21-18-2-1-7-23-19(18)25-10-5-16-6-11-26-20(12-16)14-24(15-20)13-17-3-8-22-9-4-17;3*3-2(4,5)1(6)7/h1-4,7-9,16H,5-6,10-15H2;3*(H,6,7)
• InChIKey: ZPQFWRNUADHDIM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155845908) is 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCCC1CCOC2(C1)CN(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-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZPQFWRNUADHDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2.3C2HF3O2/c21-18-2-1-7-23-19(18)25-10-5-16-6-11-26-20(12-16)14-24(15-20)13-17-3-8-22-9-4-17;3*3-2(4,5)1(6)7/h1-4,7-9,16H,5-6,10-15H2;3*(H,6,7).

What are the key properties of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?

8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 699.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).