3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C26H32F3N3O6 — CID 146057618

About 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057618) has the molecular formula C26H32F3N3O6 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146057618
• Molecular Formula: C26H32F3N3O6
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31N3O4.C2HF3O2/c1-18-5-4-6-19(13-18)17-27(10-7-23(28)26-11-8-25-9-12-26)24(29)20-14-21(30-2)16-22(15-20)31-3;3-2(4,5)1(6)7/h4-6,13-16,25H,7-12,17H2,1-3H3;(H,6,7)
• InChIKey: HPQQJHORULKGOO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057618) is 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HPQQJHORULKGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C2HF3O2/c1-18-5-4-6-19(13-18)17-27(10-7-23(28)26-11-8-25-9-12-26)24(29)20-14-21(30-2)16-22(15-20)31-3;3-2(4,5)1(6)7/h4-6,13-16,25H,7-12,17H2,1-3H3;(H,6,7).

What are the key properties of 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).