2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid

C22H23F3N2O6 — CID 155842885

About 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid

2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842885) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155842885
• Molecular Formula: C22H23F3N2O6
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.15
• IUPAC Name: 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(COc1ccccc1)N1CC[C@]2(C[C@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22N2O4.C2HF3O2/c23-19(14-24-16-6-2-1-3-7-16)22-11-9-20(15-22)12-17(13-25-20)26-18-8-4-5-10-21-18;3-2(4,5)1(6)7/h1-8,10,17H,9,11-15H2;(H,6,7)/t17-,20-;/m0./s1
• InChIKey: BOQJFXOFEBIYNF-ZHXLSBKVSA-N
• XLogP: 2.93
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155842885) is 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(COc1ccccc1)N1CC[C@]2(C[C@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is BOQJFXOFEBIYNF-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H22N2O4.C2HF3O2/c23-19(14-24-16-6-2-1-3-7-16)22-11-9-20(15-22)12-17(13-25-20)26-18-8-4-5-10-21-18;3-2(4,5)1(6)7/h1-8,10,17H,9,11-15H2;(H,6,7)/t17-,20-;/m0./s1.

What are the key properties of 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid?

2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).