N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate

C40H45Br3N6O6 — CID 159308547

About N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate

N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 159308547) has the molecular formula C40H45Br3N6O6 and a molecular weight of 945.55 g/mol. Its IUPAC name is N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
• PubChem CID: 159308547
• Molecular Formula: C40H45Br3N6O6
• Molecular Weight: 945.55 g/mol
• Exact Mass: 942.10
• IUPAC Name: N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(Br)c2)nc1.O=C(Nc1cccc(Br)c1)N1CCCCC1
• InChI: InChI=1S/C20H22BrN3O3.C12H15BrN2O.C8H8BrNO2/c1-27-19(25)15-8-9-17(22-13-15)14-24(18-7-5-6-16(21)12-18)20(26)23-10-3-2-4-11-23;13-10-5-4-6-11(9-10)14-12(16)15-7-2-1-3-8-15;1-12-8(11)6-2-3-7(4-9)10-5-6/h5-9,12-13H,2-4,10-11,14H2,1H3;4-6,9H,1-3,7-8H2,(H,14,16);2-3,5H,4H2,1H3
• InChIKey: LCFSZHAQCSNMTR-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.55
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?

The IUPAC name of N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate (CID 159308547) is N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?

The canonical SMILES for N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(Br)c2)nc1.O=C(Nc1cccc(Br)c1)N1CCCCC1.

What is the InChIKey of N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?

The InChIKey is LCFSZHAQCSNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3.C12H15BrN2O.C8H8BrNO2/c1-27-19(25)15-8-9-17(22-13-15)14-24(18-7-5-6-16(21)12-18)20(26)23-10-3-2-4-11-23;13-10-5-4-6-11(9-10)14-12(16)15-7-2-1-3-8-15;1-12-8(11)6-2-3-7(4-9)10-5-6/h5-9,12-13H,2-4,10-11,14H2,1H3;4-6,9H,1-3,7-8H2,(H,14,16);2-3,5H,4H2,1H3.

What are the key properties of N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate?

N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 945.55 g/mol, XLogP of 9.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)piperidine-1-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 159308547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).