methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate

C21H22BrClF2N2O2 — CID 121333417

About methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate

methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 121333417) has the molecular formula C21H22BrClF2N2O2 and a molecular weight of 487.77 g/mol. Its IUPAC name is methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 121333417
• Molecular Formula: C21H22BrClF2N2O2
• Molecular Weight: 487.77 g/mol
• Exact Mass: 486.05
• IUPAC Name: methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)[C@]1(Cc2nc(Br)ccc2F)CCN(Cc2cccc(Cl)c2F)[C@H](C)C1
• InChI: InChI=1S/C21H22BrClF2N2O2/c1-13-10-21(20(28)29-2,11-17-16(24)6-7-18(22)26-17)8-9-27(13)12-14-4-3-5-15(23)19(14)25/h3-7,13H,8-12H2,1-2H3/t13-,21-/m1/s1
• InChIKey: OBMVNURVLWXLNG-LRTDBIEQSA-N
• XLogP: 5.16
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate (CID 121333417) is methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate is COC(=O)[C@]1(Cc2nc(Br)ccc2F)CCN(Cc2cccc(Cl)c2F)[C@H](C)C1.

What is the InChIKey of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is OBMVNURVLWXLNG-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H22BrClF2N2O2/c1-13-10-21(20(28)29-2,11-17-16(24)6-7-18(22)26-17)8-9-27(13)12-14-4-3-5-15(23)19(14)25/h3-7,13H,8-12H2,1-2H3/t13-,21-/m1/s1.

What are the key properties of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 487.77 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 121333417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).