3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

C24H27F3N2O5 — CID 155832211

About 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155832211) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155832211
• Molecular Formula: C24H27F3N2O5
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.19
• IUPAC Name: 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1CCC(=O)N1CC2(CC(Oc3cccnc3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N2O3.C2HF3O2/c1-17-5-2-3-6-18(17)8-9-21(25)24-15-22(16-24)13-19(10-12-26-22)27-20-7-4-11-23-14-20;3-2(4,5)1(6)7/h2-7,11,14,19H,8-10,12-13,15-16H2,1H3;(H,6,7)
• InChIKey: KAVKTZQRMZPBSQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155832211) is 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is Cc1ccccc1CCC(=O)N1CC2(CC(Oc3cccnc3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is KAVKTZQRMZPBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C2HF3O2/c1-17-5-2-3-6-18(17)8-9-21(25)24-15-22(16-24)13-19(10-12-26-22)27-20-7-4-11-23-14-20;3-2(4,5)1(6)7/h2-7,11,14,19H,8-10,12-13,15-16H2,1H3;(H,6,7).

What are the key properties of 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-1-(8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).