8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O7 — CID 155838715

About 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155838715) has the molecular formula C25H28F9N3O7 and a molecular weight of 653.50 g/mol. Its IUPAC name is 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155838715
• Molecular Formula: C25H28F9N3O7
• Molecular Weight: 653.50 g/mol
• Exact Mass: 653.18
• IUPAC Name: 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;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.c1cncc(CN2CCC3(CCN(Cc4ccco4)CC3)C2)c1
• InChI: InChI=1S/C19H25N3O.3C2HF3O2/c1-3-17(13-20-8-1)14-22-11-7-19(16-22)5-9-21(10-6-19)15-18-4-2-12-23-18;3*3-2(4,5)1(6)7/h1-4,8,12-13H,5-7,9-11,14-16H2;3*(H,6,7)
• InChIKey: HUXPPWCIGMSVNW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155838715) is 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;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.c1cncc(CN2CCC3(CCN(Cc4ccco4)CC3)C2)c1.

What is the InChIKey of 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HUXPPWCIGMSVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.3C2HF3O2/c1-3-17(13-20-8-1)14-22-11-7-19(16-22)5-9-21(10-6-19)15-18-4-2-12-23-18;3*3-2(4,5)1(6)7/h1-4,8,12-13H,5-7,9-11,14-16H2;3*(H,6,7).

What are the key properties of 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 653.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).