5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide

C34H33BrFN5O2 — CID 66638646

About 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide

5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 66638646) has the molecular formula C34H33BrFN5O2 and a molecular weight of 642.57 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
• PubChem CID: 66638646
• Molecular Formula: C34H33BrFN5O2
• Molecular Weight: 642.57 g/mol
• Exact Mass: 641.18
• IUPAC Name: 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1C
• InChI: InChI=1S/C34H33BrFN5O2/c1-23-3-4-26(19-24(23)2)21-37-39-34(43)31-20-28(35)9-14-32(31)38-33(42)27-7-5-25(6-8-27)22-40-15-17-41(18-16-40)30-12-10-29(36)11-13-30/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: FDIJTMHIJYOZKA-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide (CID 66638646) is 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1C.

What is the InChIKey of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

The InChIKey is FDIJTMHIJYOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrFN5O2/c1-23-3-4-26(19-24(23)2)21-37-39-34(43)31-20-28(35)9-14-32(31)38-33(42)27-7-5-25(6-8-27)22-40-15-17-41(18-16-40)30-12-10-29(36)11-13-30/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,39,43).

What are the key properties of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 642.57 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 66638646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).