3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid

C23H25F4N3O5 — CID 146058374

About 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid

3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058374) has the molecular formula C23H25F4N3O5 and a molecular weight of 499.46 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146058374
• Molecular Formula: C23H25F4N3O5
• Molecular Weight: 499.46 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CN(CC(=O)N1CCNCC1)C(=O)c1cccc(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24FN3O3.C2HF3O2/c1-28-19-8-3-2-5-17(19)14-25(15-20(26)24-11-9-23-10-12-24)21(27)16-6-4-7-18(22)13-16;3-2(4,5)1(6)7/h2-8,13,23H,9-12,14-15H2,1H3;(H,6,7)
• InChIKey: JPVTVDLMSBDRTQ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146058374) is 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccccc1CN(CC(=O)N1CCNCC1)C(=O)c1cccc(F)c1.O=C(O)C(F)(F)F.

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

The InChIKey is JPVTVDLMSBDRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.C2HF3O2/c1-28-19-8-3-2-5-17(19)14-25(15-20(26)24-11-9-23-10-12-24)21(27)16-6-4-7-18(22)13-16;3-2(4,5)1(6)7/h2-8,13,23H,9-12,14-15H2,1H3;(H,6,7).

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

3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).