4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide

C28H40BrN3O3 — CID 24980544

About 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide (PubChem CID 24980544) has the molecular formula C28H40BrN3O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
• PubChem CID: 24980544
• Molecular Formula: C28H40BrN3O3
• Molecular Weight: 546.55 g/mol
• Exact Mass: 545.23
• IUPAC Name: 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
• SMILES: CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2(C)CC2)CC1
• InChI: InChI=1S/C28H40BrN3O3/c1-3-4-5-6-7-15-30-25(33)28(13-16-32(17-14-28)26(34)27(2)11-12-27)20-23-19-24(31-35-23)21-9-8-10-22(29)18-21/h8-10,18,23H,3-7,11-17,19-20H2,1-2H3,(H,30,33)
• InChIKey: SMMMKRBTISKMPA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?

The IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide (CID 24980544) is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2(C)CC2)CC1.

What is the InChIKey of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?

The InChIKey is SMMMKRBTISKMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN3O3/c1-3-4-5-6-7-15-30-25(33)28(13-16-32(17-14-28)26(34)27(2)11-12-27)20-23-19-24(31-35-23)21-9-8-10-22(29)18-21/h8-10,18,23H,3-7,11-17,19-20H2,1-2H3,(H,30,33).

What are the key properties of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 24980544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).