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

C24H25F3N4O5 — CID 146058429

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

4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058429) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146058429
• Molecular Formula: C24H25F3N4O5
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccc(C#N)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N4O3.C2HF3O2/c1-29-20-4-2-3-18(13-20)15-26(16-21(27)25-11-9-24-10-12-25)22(28)19-7-5-17(14-23)6-8-19;3-2(4,5)1(6)7/h2-8,13,24H,9-12,15-16H2,1H3;(H,6,7)
• InChIKey: SUEGJPXFWVOOHH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146058429) is 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is COc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccc(C#N)cc2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is SUEGJPXFWVOOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.C2HF3O2/c1-29-20-4-2-3-18(13-20)15-26(16-21(27)25-11-9-24-10-12-25)22(28)19-7-5-17(14-23)6-8-19;3-2(4,5)1(6)7/h2-8,13,24H,9-12,15-16H2,1H3;(H,6,7).

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

4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).