(3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C24H27F3N2O5 — CID 155859282

About (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859282) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859282
• Molecular Formula: C24H27F3N2O5
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.19
• IUPAC Name: (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)cc(C(=O)N2CC3(CC(OCc4ccncc4)CCO3)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N2O3.C2HF3O2/c1-16-9-17(2)11-19(10-16)21(25)24-14-22(15-24)12-20(5-8-27-22)26-13-18-3-6-23-7-4-18;3-2(4,5)1(6)7/h3-4,6-7,9-11,20H,5,8,12-15H2,1-2H3;(H,6,7)
• InChIKey: YTDLREDRNWFTPJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155859282) is (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(C(=O)N2CC3(CC(OCc4ccncc4)CCO3)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is YTDLREDRNWFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C2HF3O2/c1-16-9-17(2)11-19(10-16)21(25)24-14-22(15-24)12-20(5-8-27-22)26-13-18-3-6-23-7-4-18;3-2(4,5)1(6)7/h3-4,6-7,9-11,20H,5,8,12-15H2,1-2H3;(H,6,7).

What are the key properties of (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).