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

C52H54BBrF2N6O8 — CID 161161177

IUPACmethyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccncc3)cc2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)c(F)c1.OB(O)c1ccncc1
InChIInChI=1S/C26H26FN3O3.C21H22BrFN2O3.C5H6BNO2/c1-33-25(31)21-5-6-22(24(27)17-21)18-30(26(32)29-15-3-2-4-16-29)23-9-7-19(8-10-23)20-11-13-28-14-12-20;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)5-1-3-7-4-2-5/h5-14,17H,2-4,15-16,18H2,1H3;5-10,13H,2-4,11-12,14H2,1H3;1-4,8-9H
InChIKeyUPYFFQXJMWPXEO-UHFFFAOYSA-N
MW1019.75 g/mol
LogP9.04
Rot. Bonds10

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

methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid (PubChem CID 161161177) 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-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid.

Molecular Properties

Compound Namemethyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid
PubChem CID161161177
Molecular FormulaC52H54BBrF2N6O8
Molecular Weight1019.75 g/mol
Exact Mass1018.32
IUPAC Namemethyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccncc3)cc2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)c(F)c1.OB(O)c1ccncc1
InChIInChI=1S/C26H26FN3O3.C21H22BrFN2O3.C5H6BNO2/c1-33-25(31)21-5-6-22(24(27)17-21)18-30(26(32)29-15-3-2-4-16-29)23-9-7-19(8-10-23)20-11-13-28-14-12-20;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)5-1-3-7-4-2-5/h5-14,17H,2-4,15-16,18H2,1H3;5-10,13H,2-4,11-12,14H2,1H3;1-4,8-9H
InChIKeyUPYFFQXJMWPXEO-UHFFFAOYSA-N
XLogP9.04
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.75
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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-4-ylanilino]methyl]benzoate;pyridin-4-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-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid (CID 161161177) is methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-4-ylanilino]methyl]benzoate;pyridin-4-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-4-ylanilino]methyl]benzoate;pyridin-4-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-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccncc3)cc2)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(Br)cc2)c(F)c1.OB(O)c1ccncc1.
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-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid?
The InChIKey is UPYFFQXJMWPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C21H22BrFN2O3.C5H6BNO2/c1-33-25(31)21-5-6-22(24(27)17-21)18-30(26(32)29-15-3-2-4-16-29)23-9-7-19(8-10-23)20-11-13-28-14-12-20;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)5-1-3-7-4-2-5/h5-14,17H,2-4,15-16,18H2,1H3;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-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid?
methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-4-ylanilino]methyl]benzoate;pyridin-4-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-4-ylanilino]methyl]benzoate;pyridin-4-ylboronic acid is sourced from PubChem (CID 161161177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).