1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C22H26F3N3O6 — CID 155823446

About 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823446) has the molecular formula C22H26F3N3O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155823446
• Molecular Formula: C22H26F3N3O6
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.18
• IUPAC Name: 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cnoc1)N1CCC2(CC1)OCCC2CCOCc1ccncc1
• InChI: InChI=1S/C20H25N3O4.C2HF3O2/c24-19(17-13-22-27-15-17)23-9-5-20(6-10-23)18(4-12-26-20)3-11-25-14-16-1-7-21-8-2-16;3-2(4,5)1(6)7/h1-2,7-8,13,15,18H,3-6,9-12,14H2;(H,6,7)
• InChIKey: AAZXAGLDKCWRAE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155823446) is 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnoc1)N1CCC2(CC1)OCCC2CCOCc1ccncc1.

What is the InChIKey of 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is AAZXAGLDKCWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C2HF3O2/c24-19(17-13-22-27-15-17)23-9-5-20(6-10-23)18(4-12-26-20)3-11-25-14-16-1-7-21-8-2-16;3-2(4,5)1(6)7/h1-2,7-8,13,15,18H,3-6,9-12,14H2;(H,6,7).

What are the key properties of 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?

1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).