4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid

C26H29F3N4O4 — CID 146071301

About 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid

4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146071301) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146071301
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O2.C2HF3O2/c1-19(21-5-3-2-4-6-21)18-28(14-11-23(29)27-15-12-26-13-16-27)24(30)22-9-7-20(17-25)8-10-22;3-2(4,5)1(6)7/h2-10,19,26H,11-16,18H2,1H3;(H,6,7)
• InChIKey: PUIRZDWHZQMMOZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146071301) is 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid is CC(CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is PUIRZDWHZQMMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2HF3O2/c1-19(21-5-3-2-4-6-21)18-28(14-11-23(29)27-15-12-26-13-16-27)24(30)22-9-7-20(17-25)8-10-22;3-2(4,5)1(6)7/h2-10,19,26H,11-16,18H2,1H3;(H,6,7).

What are the key properties of 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid?

4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).