4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde

C25H28BrN5O2 — CID 125113571

About 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde

4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 125113571) has the molecular formula C25H28BrN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
• PubChem CID: 125113571
• Molecular Formula: C25H28BrN5O2
• Molecular Weight: 510.44 g/mol
• Exact Mass: 509.14
• IUPAC Name: 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
• SMILES: O=CN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1
• InChI: InChI=1S/C25H28BrN5O2/c26-20-6-3-7-21(15-20)31-23-9-2-1-8-22(23)27-24(31)17-29-10-4-5-19(16-29)25(33)30-13-11-28(18-32)12-14-30/h1-3,6-9,15,18-19H,4-5,10-14,16-17H2/t19-/m0/s1
• InChIKey: SWLHSKPRTILVJV-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde (CID 125113571) is 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1.

What is the InChIKey of 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?

The InChIKey is SWLHSKPRTILVJV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28BrN5O2/c26-20-6-3-7-21(15-20)31-23-9-2-1-8-22(23)27-24(31)17-29-10-4-5-19(16-29)25(33)30-13-11-28(18-32)12-14-30/h1-3,6-9,15,18-19H,4-5,10-14,16-17H2/t19-/m0/s1.

What are the key properties of 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?

4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 510.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 125113571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).