8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O6 — CID 171696954

About 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696954) has the molecular formula C23H25F6N3O6 and a molecular weight of 553.46 g/mol. Its IUPAC name is 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171696954
• Molecular Formula: C23H25F6N3O6
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.16
• IUPAC Name: 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-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(OC2COC3(CCN(Cc4cccnc4)CC3)C2)nc1
• InChI: InChI=1S/C19H23N3O2.2C2HF3O2/c1-2-9-21-18(5-1)24-17-12-19(23-15-17)6-10-22(11-7-19)14-16-4-3-8-20-13-16;2*3-2(4,5)1(6)7/h1-5,8-9,13,17H,6-7,10-12,14-15H2;2*(H,6,7)
• InChIKey: HJKATDYCMMVESP-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171696954) is 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-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(OC2COC3(CCN(Cc4cccnc4)CC3)C2)nc1.

What is the InChIKey of 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HJKATDYCMMVESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.2C2HF3O2/c1-2-9-21-18(5-1)24-17-12-19(23-15-17)6-10-22(11-7-19)14-16-4-3-8-20-13-16;2*3-2(4,5)1(6)7/h1-5,8-9,13,17H,6-7,10-12,14-15H2;2*(H,6,7).

What are the key properties of 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).