4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C26H31F3N4O6 — CID 146057181

About 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057181) has the molecular formula C26H31F3N4O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146057181
• Molecular Formula: C26H31F3N4O6
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.22
• IUPAC Name: 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(NC(C)=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N4O4.C2HF3O2/c1-18(29)26-21-9-7-19(8-10-21)24(31)28(17-20-5-3-4-6-22(20)32-2)14-11-23(30)27-15-12-25-13-16-27;3-2(4,5)1(6)7/h3-10,25H,11-17H2,1-2H3,(H,26,29);(H,6,7)
• InChIKey: YAUTVBOQWZCUBK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057181) is 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccccc1CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(NC(C)=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is YAUTVBOQWZCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4.C2HF3O2/c1-18(29)26-21-9-7-19(8-10-21)24(31)28(17-20-5-3-4-6-22(20)32-2)14-11-23(30)27-15-12-25-13-16-27;3-2(4,5)1(6)7/h3-10,25H,11-17H2,1-2H3,(H,26,29);(H,6,7).

What are the key properties of 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).