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

C23H32F4N4O4 — CID 146057558

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

4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057558) has the molecular formula C23H32F4N4O4 and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146057558
• Molecular Formula: C23H32F4N4O4
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCN(CCCN1CCCC1)C(=O)c1ccc(F)cc1)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31FN4O2.C2HF3O2/c22-19-6-4-18(5-7-19)21(28)26(14-3-13-24-11-1-2-12-24)15-8-20(27)25-16-9-23-10-17-25;3-2(4,5)1(6)7/h4-7,23H,1-3,8-17H2;(H,6,7)
• InChIKey: WUMWPUHJENAMOW-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057558) is 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is O=C(CCN(CCCN1CCCC1)C(=O)c1ccc(F)cc1)N1CCNCC1.O=C(O)C(F)(F)F.

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

The InChIKey is WUMWPUHJENAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2.C2HF3O2/c22-19-6-4-18(5-7-19)21(28)26(14-3-13-24-11-1-2-12-24)15-8-20(27)25-16-9-23-10-17-25;3-2(4,5)1(6)7/h4-7,23H,1-3,8-17H2;(H,6,7).

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

4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).