(3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C₂₃H₂₅F₃N₂O₆ — CID 155859763

About (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859763) has the molecular formula C₂₃H₂₅F₃N₂O₆ and a molecular weight of 482.46 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859763
• Molecular Formula: C₂₃H₂₅F₃N₂O₆
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.17
• IUPAC Name: (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc(O)c1)N1CC2(CC(CCOc3cccnc3)CCO2)C1
• InChI: InChI=1S/C21H24N2O4.C2HF3O2/c24-18-4-1-3-17(11-18)20(25)23-14-21(15-23)12-16(7-10-27-21)6-9-26-19-5-2-8-22-13-19;3-2(4,5)1(6)7/h1-5,8,11,13,16,24H,6-7,9-10,12,14-15H2;(H,6,7)
• InChIKey: AKMHBRUCRBLNSL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155859763) is (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(O)c1)N1CC2(CC(CCOc3cccnc3)CCO2)C1.

What is the InChIKey of (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is AKMHBRUCRBLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C2HF3O2/c24-18-4-1-3-17(11-18)20(25)23-14-21(15-23)12-16(7-10-27-21)6-9-26-19-5-2-8-22-13-19;3-2(4,5)1(6)7/h1-5,8,11,13,16,24H,6-7,9-10,12,14-15H2;(H,6,7).

What are the key properties of (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 482.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155859763 — identifiers, structure, computed properties (public domain)

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