1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid

C22H31F3N2O4 — CID 155847913

About 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid

1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155847913) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155847913
• Molecular Formula: C22H31F3N2O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.22
• IUPAC Name: 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: COCC1CCN(C)C2(C1)CN(C(=O)CCc1ccccc1C)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N2O2.C2HF3O2/c1-16-6-4-5-7-18(16)8-9-19(23)22-14-20(15-22)12-17(13-24-3)10-11-21(20)2;3-2(4,5)1(6)7/h4-7,17H,8-15H2,1-3H3;(H,6,7)
• InChIKey: AVUFYBYDNBQBDV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155847913) is 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid is COCC1CCN(C)C2(C1)CN(C(=O)CCc1ccccc1C)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is AVUFYBYDNBQBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2HF3O2/c1-16-6-4-5-7-18(16)8-9-19(23)22-14-20(15-22)12-17(13-24-3)10-11-21(20)2;3-2(4,5)1(6)7/h4-7,17H,8-15H2,1-3H3;(H,6,7).

What are the key properties of 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).