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

C22H22BrF4N3O4 — CID 146058513

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

N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058513) has the molecular formula C22H22BrF4N3O4 and a molecular weight of 548.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146058513
• Molecular Formula: C22H22BrF4N3O4
• Molecular Weight: 548.33 g/mol
• Exact Mass: 547.07
• IUPAC Name: N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CN(Cc1ccc(Br)cc1)C(=O)c1cccc(F)c1)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21BrFN3O2.C2HF3O2/c21-17-6-4-15(5-7-17)13-25(14-19(26)24-10-8-23-9-11-24)20(27)16-2-1-3-18(22)12-16;3-2(4,5)1(6)7/h1-7,12,23H,8-11,13-14H2;(H,6,7)
• InChIKey: QMRMBOCBNOWRMB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.33
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146058513) is N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(CN(Cc1ccc(Br)cc1)C(=O)c1cccc(F)c1)N1CCNCC1.O=C(O)C(F)(F)F.

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

The InChIKey is QMRMBOCBNOWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2.C2HF3O2/c21-17-6-4-15(5-7-17)13-25(14-19(26)24-10-8-23-9-11-24)20(27)16-2-1-3-18(22)12-16;3-2(4,5)1(6)7/h1-7,12,23H,8-11,13-14H2;(H,6,7).

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

N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).