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

C26H30Cl2F4N2O2 — CID 175405647

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

tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 175405647) has the molecular formula C26H30Cl2F4N2O2 and a molecular weight of 549.44 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 175405647
• Molecular Formula: C26H30Cl2F4N2O2
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.16
• IUPAC Name: tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
• SMILES: C[C@@H]1CC(Cc2nc(Cl)cc(C(C)(F)F)c2F)(C(=O)OC(C)(C)C)CCN1Cc1cccc(Cl)c1F
• InChI: InChI=1S/C26H30Cl2F4N2O2/c1-15-12-26(23(35)36-24(2,3)4,9-10-34(15)14-16-7-6-8-18(27)21(16)29)13-19-22(30)17(25(5,31)32)11-20(28)33-19/h6-8,11,15H,9-10,12-14H2,1-5H3/t15-,26?/m1/s1
• InChIKey: JUWLSANLETTXIF-GJNAARLKSA-N
• XLogP: 7.33
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	7.33
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 tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate (CID 175405647) is tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate is C[C@@H]1CC(Cc2nc(Cl)cc(C(C)(F)F)c2F)(C(=O)OC(C)(C)C)CCN1Cc1cccc(Cl)c1F.

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

The InChIKey is JUWLSANLETTXIF-GJNAARLKSA-N. The full InChI is InChI=1S/C26H30Cl2F4N2O2/c1-15-12-26(23(35)36-24(2,3)4,9-10-34(15)14-16-7-6-8-18(27)21(16)29)13-19-22(30)17(25(5,31)32)11-20(28)33-19/h6-8,11,15H,9-10,12-14H2,1-5H3/t15-,26?/m1/s1.

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

tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 549.44 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[[6-chloro-4-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 175405647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).