methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C22H21BrF4N2O3 — CID 175405560

About methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 175405560) has the molecular formula C22H21BrF4N2O3 and a molecular weight of 517.32 g/mol. Its IUPAC name is methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
• PubChem CID: 175405560
• Molecular Formula: C22H21BrF4N2O3
• Molecular Weight: 517.32 g/mol
• Exact Mass: 516.07
• IUPAC Name: methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1(Cc2nc(Br)ccc2F)CCN(C(=O)c2ccccc2C(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C22H21BrF4N2O3/c1-13-11-21(20(31)32-2,12-17-16(24)7-8-18(23)28-17)9-10-29(13)19(30)14-5-3-4-6-15(14)22(25,26)27/h3-8,13H,9-12H2,1-2H3/t13-,21?/m1/s1
• InChIKey: CWQZNYSVBNWXBO-ILRUXTBWSA-N
• XLogP: 5.03
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.32
LogP ≤ 5	5.03
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)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?

The IUPAC name of methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 175405560) is methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is COC(=O)C1(Cc2nc(Br)ccc2F)CCN(C(=O)c2ccccc2C(F)(F)F)[C@H](C)C1.

What is the InChIKey of methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?

The InChIKey is CWQZNYSVBNWXBO-ILRUXTBWSA-N. The full InChI is InChI=1S/C22H21BrF4N2O3/c1-13-11-21(20(31)32-2,12-17-16(24)7-8-18(23)28-17)9-10-29(13)19(30)14-5-3-4-6-15(14)22(25,26)27/h3-8,13H,9-12H2,1-2H3/t13-,21?/m1/s1.

What are the key properties of methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?

methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 517.32 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 175405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).