1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide

C21H18BrCl3N4O2 — CID 43927218

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide (PubChem CID 43927218) has the molecular formula C21H18BrCl3N4O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
• PubChem CID: 43927218
• Molecular Formula: C21H18BrCl3N4O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 541.97
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
• InChI: InChI=1S/C21H18BrCl3N4O2/c22-14-3-1-2-13(8-14)20-27-19(31-28-20)11-29-6-4-12(5-7-29)21(30)26-18-10-16(24)15(23)9-17(18)25/h1-3,8-10,12H,4-7,11H2,(H,26,30)
• InChIKey: VGCKFYXLEPFHOQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide (CID 43927218) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.

What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide?

The InChIKey is VGCKFYXLEPFHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl3N4O2/c22-14-3-1-2-13(8-14)20-27-19(31-28-20)11-29-6-4-12(5-7-29)21(30)26-18-10-16(24)15(23)9-17(18)25/h1-3,8-10,12H,4-7,11H2,(H,26,30).

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 43927218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).