9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C19H23F4N3O5 — CID 155854451

About 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155854451) has the molecular formula C19H23F4N3O5 and a molecular weight of 449.40 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155854451
• Molecular Formula: C19H23F4N3O5
• Molecular Weight: 449.40 g/mol
• Exact Mass: 449.16
• IUPAC Name: 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• SMILES: COCC(=O)N1CCC2(C1)CN(c1cccc(F)c1)C(=O)CN2C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22FN3O3.C2HF3O2/c1-19-9-15(22)21(14-5-3-4-13(18)8-14)12-17(19)6-7-20(11-17)16(23)10-24-2;3-2(4,5)1(6)7/h3-5,8H,6-7,9-12H2,1-2H3;(H,6,7)
• InChIKey: WXKZJDKIZGURRE-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.40
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155854451) is 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(C1)CN(c1cccc(F)c1)C(=O)CN2C.O=C(O)C(F)(F)F.

What is the InChIKey of 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is WXKZJDKIZGURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3.C2HF3O2/c1-19-9-15(22)21(14-5-3-4-13(18)8-14)12-17(19)6-7-20(11-17)16(23)10-24-2;3-2(4,5)1(6)7/h3-5,8H,6-7,9-12H2,1-2H3;(H,6,7).

What are the key properties of 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).