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

C25H29F2IN2O4 — CID 58146060

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

tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 58146060) has the molecular formula C25H29F2IN2O4 and a molecular weight of 586.42 g/mol. Its IUPAC name is tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 58146060
• Molecular Formula: C25H29F2IN2O4
• Molecular Weight: 586.42 g/mol
• Exact Mass: 586.11
• IUPAC Name: tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(COc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)C1
• InChI: InChI=1S/C25H29F2IN2O4/c1-25(2,3)34-24(32)30-8-4-5-15(13-30)14-33-21-11-18(26)10-17(22(21)23(29)31)9-16-6-7-19(28)12-20(16)27/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3,(H2,29,31)
• InChIKey: GOMYPLAZNSRRQP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate (CID 58146060) is tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)C1.

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

The InChIKey is GOMYPLAZNSRRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2IN2O4/c1-25(2,3)34-24(32)30-8-4-5-15(13-30)14-33-21-11-18(26)10-17(22(21)23(29)31)9-16-6-7-19(28)12-20(16)27/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3,(H2,29,31).

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

tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 586.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58146060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).