(2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O5 — CID 155866870

About (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid

(2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866870) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155866870
• Molecular Formula: C23H25F3N2O5
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.17
• IUPAC Name: (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1C(=O)N1CCCC2(CC(Oc3cccnc3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N2O3.C2HF3O2/c1-16-6-2-3-8-19(16)20(24)23-11-5-9-21(15-23)12-18(14-25-21)26-17-7-4-10-22-13-17;3-2(4,5)1(6)7/h2-4,6-8,10,13,18H,5,9,11-12,14-15H2,1H3;(H,6,7)
• InChIKey: OBRYQEBPEQJAJK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid (CID 155866870) is (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)N1CCCC2(CC(Oc3cccnc3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is OBRYQEBPEQJAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C2HF3O2/c1-16-6-2-3-8-19(16)20(24)23-11-5-9-21(15-23)12-18(14-25-21)26-17-7-4-10-22-13-17;3-2(4,5)1(6)7/h2-4,6-8,10,13,18H,5,9,11-12,14-15H2,1H3;(H,6,7).

What are the key properties of (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid?

(2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).