8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C26H30F6N2O6 — CID 155840021

About 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840021) has the molecular formula C26H30F6N2O6 and a molecular weight of 580.52 g/mol. Its IUPAC name is 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840021
• Molecular Formula: C26H30F6N2O6
• Molecular Weight: 580.52 g/mol
• Exact Mass: 580.20
• IUPAC Name: 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCC3(CC2)COC(COCc2ccncc2)C3)cc1
• InChI: InChI=1S/C22H28N2O2.2C2HF3O2/c1-2-4-19(5-3-1)15-24-12-8-22(9-13-24)14-21(26-18-22)17-25-16-20-6-10-23-11-7-20;2*3-2(4,5)1(6)7/h1-7,10-11,21H,8-9,12-18H2;2*(H,6,7)
• InChIKey: SNHAUSURTYRDCG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155840021) is 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCC3(CC2)COC(COCc2ccncc2)C3)cc1.

What is the InChIKey of 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SNHAUSURTYRDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.2C2HF3O2/c1-2-4-19(5-3-1)15-24-12-8-22(9-13-24)14-21(26-18-22)17-25-16-20-6-10-23-11-7-20;2*3-2(4,5)1(6)7/h1-7,10-11,21H,8-9,12-18H2;2*(H,6,7).

What are the key properties of 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).