2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C23H29F3N2O5 — CID 155861356

About 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155861356) has the molecular formula C23H29F3N2O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155861356
• Molecular Formula: C23H29F3N2O5
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(CC1=CCCCC1)N1CC2(CC(OCc3cccnc3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N2O3.C2HF3O2/c24-20(11-17-5-2-1-3-6-17)23-15-21(16-23)12-19(8-10-26-21)25-14-18-7-4-9-22-13-18;3-2(4,5)1(6)7/h4-5,7,9,13,19H,1-3,6,8,10-12,14-16H2;(H,6,7)
• InChIKey: CPVWRXPKAHYDAB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155861356) is 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1=CCCCC1)N1CC2(CC(OCc3cccnc3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CPVWRXPKAHYDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.C2HF3O2/c24-20(11-17-5-2-1-3-6-17)23-15-21(16-23)12-19(8-10-26-21)25-14-18-7-4-9-22-13-18;3-2(4,5)1(6)7/h4-5,7,9,13,19H,1-3,6,8,10-12,14-16H2;(H,6,7).

What are the key properties of 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).