5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde

C22H23BrFN3O5 — CID 54448421

About 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde

5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde (PubChem CID 54448421) has the molecular formula C22H23BrFN3O5 and a molecular weight of 508.34 g/mol. Its IUPAC name is 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde
• PubChem CID: 54448421
• Molecular Formula: C22H23BrFN3O5
• Molecular Weight: 508.34 g/mol
• Exact Mass: 507.08
• IUPAC Name: 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(C=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H23BrFN3O5/c1-14-10-26(15(2)9-25(14)11-16-3-5-19(24)6-4-16)21(29)13-32-22-17(12-28)7-18(23)8-20(22)27(30)31/h3-8,12,14-15H,9-11,13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WTFBMWRBYYMTDP-LSDHHAIUSA-N
• XLogP: 3.81
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde?

The IUPAC name of 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde (CID 54448421) is 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde.

What is the SMILES notation for 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde?

The canonical SMILES for 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(C=O)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde?

The InChIKey is WTFBMWRBYYMTDP-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H23BrFN3O5/c1-14-10-26(15(2)9-25(14)11-16-3-5-19(24)6-4-16)21(29)13-32-22-17(12-28)7-18(23)8-20(22)27(30)31/h3-8,12,14-15H,9-11,13H2,1-2H3/t14-,15+/m0/s1.

What are the key properties of 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde?

5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde has a molecular weight of 508.34 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 54448421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).