tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate

C26H29F2IN2O3 — CID 58146021

About tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 58146021) has the molecular formula C26H29F2IN2O3 and a molecular weight of 582.43 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 58146021
• Molecular Formula: C26H29F2IN2O3
• Molecular Weight: 582.43 g/mol
• Exact Mass: 582.12
• IUPAC Name: tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1C#N
• InChI: InChI=1S/C26H29F2IN2O3/c1-26(2,3)34-25(32)31-10-5-4-6-21(31)9-11-33-24-14-19(27)13-18(22(24)16-30)12-17-7-8-20(29)15-23(17)28/h7-8,13-15,21H,4-6,9-12H2,1-3H3
• InChIKey: HBLOTGAQEWPGDU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.43
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate (CID 58146021) is tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1C#N.

What is the InChIKey of tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate?

The InChIKey is HBLOTGAQEWPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2IN2O3/c1-26(2,3)34-25(32)31-10-5-4-6-21(31)9-11-33-24-14-19(27)13-18(22(24)16-30)12-17-7-8-20(29)15-23(17)28/h7-8,13-15,21H,4-6,9-12H2,1-3H3.

What are the key properties of tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate?

tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 582.43 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58146021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).