2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide

C27H30BrFN4O — CID 43956969

About 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide

2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 43956969) has the molecular formula C27H30BrFN4O and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 43956969
• Molecular Formula: C27H30BrFN4O
• Molecular Weight: 525.47 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
• SMILES: CN(C)c1ccc(C(CNC(=O)c2ccccc2Br)N2CCN(c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C27H30BrFN4O/c1-31(2)22-11-7-20(8-12-22)26(19-30-27(34)24-5-3-4-6-25(24)28)33-17-15-32(16-18-33)23-13-9-21(29)10-14-23/h3-14,26H,15-19H2,1-2H3,(H,30,34)
• InChIKey: JHCWOFZVYBHEKN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide (CID 43956969) is 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide is CN(C)c1ccc(C(CNC(=O)c2ccccc2Br)N2CCN(c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is JHCWOFZVYBHEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN4O/c1-31(2)22-11-7-20(8-12-22)26(19-30-27(34)24-5-3-4-6-25(24)28)33-17-15-32(16-18-33)23-13-9-21(29)10-14-23/h3-14,26H,15-19H2,1-2H3,(H,30,34).

What are the key properties of 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide?

2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 525.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 43956969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).