methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid

C52H54BBrF2N6O8 — CID 158244590

About methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid

methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid (PubChem CID 158244590) has the molecular formula C52H54BBrF2N6O8 and a molecular weight of 1019.75 g/mol. Its IUPAC name is methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
• PubChem CID: 158244590
• Molecular Formula: C52H54BBrF2N6O8
• Molecular Weight: 1019.75 g/mol
• Exact Mass: 1018.32
• IUPAC Name: methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
• SMILES: COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)c(F)c1.OB(O)c1cccnc1
• InChI: InChI=1S/C26H26FN3O3.C21H22BrFN2O3.C5H6BNO2/c1-33-25(31)20-7-8-22(24(27)16-20)18-30(26(32)29-14-3-2-4-15-29)23-11-9-19(10-12-23)21-6-5-13-28-17-21;1-28-20(26)15-5-6-16(19(23)13-15)14-25(18-9-7-17(22)8-10-18)21(27)24-11-3-2-4-12-24;8-6(9)5-2-1-3-7-4-5/h5-13,16-17H,2-4,14-15,18H2,1H3;5-10,13H,2-4,11-12,14H2,1H3;1-4,8-9H
• InChIKey: GFYSUMQWPCHDPW-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 165.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.75
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

The IUPAC name of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid (CID 158244590) is methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid.

What is the SMILES notation for methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

The canonical SMILES for methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)c(F)c1.OB(O)c1cccnc1.

What is the InChIKey of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

The InChIKey is GFYSUMQWPCHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C21H22BrFN2O3.C5H6BNO2/c1-33-25(31)20-7-8-22(24(27)16-20)18-30(26(32)29-14-3-2-4-15-29)23-11-9-19(10-12-23)21-6-5-13-28-17-21;1-28-20(26)15-5-6-16(19(23)13-15)14-25(18-9-7-17(22)8-10-18)21(27)24-11-3-2-4-12-24;8-6(9)5-2-1-3-7-4-5/h5-13,16-17H,2-4,14-15,18H2,1H3;5-10,13H,2-4,11-12,14H2,1H3;1-4,8-9H.

What are the key properties of methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid?

methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid has a molecular weight of 1019.75 g/mol, XLogP of 9.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid is sourced from PubChem (CID 158244590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).