4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C27H29F10N3O8 — CID 155837613

About 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155837613) has the molecular formula C27H29F10N3O8 and a molecular weight of 713.52 g/mol. Its IUPAC name is 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837613
• Molecular Formula: C27H29F10N3O8
• Molecular Weight: 713.52 g/mol
• Exact Mass: 713.18
• IUPAC Name: 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OCCC1CCOC12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26FN3O2.3C2HF3O2/c22-19-4-2-10-24-20(19)26-13-5-18-6-14-27-21(18)7-11-25(12-8-21)16-17-3-1-9-23-15-17;3*3-2(4,5)1(6)7/h1-4,9-10,15,18H,5-8,11-14,16H2;3*(H,6,7)
• InChIKey: ASWQBFWSRVKOOG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155837613) is 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCCC1CCOC12CCN(Cc1cccnc1)CC2.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 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ASWQBFWSRVKOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.3C2HF3O2/c22-19-4-2-10-24-20(19)26-13-5-18-6-14-27-21(18)7-11-25(12-8-21)16-17-3-1-9-23-15-17;3*3-2(4,5)1(6)7/h1-4,9-10,15,18H,5-8,11-14,16H2;3*(H,6,7).

What are the key properties of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 713.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).