ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate

C16H19F5IN3O2 — CID 168974880

About ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974880) has the molecular formula C16H19F5IN3O2 and a molecular weight of 507.24 g/mol. Its IUPAC name is ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 168974880
• Molecular Formula: C16H19F5IN3O2
• Molecular Weight: 507.24 g/mol
• Exact Mass: 507.04
• IUPAC Name: ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(I)c(CCC(F)(F)C(F)(F)F)n2)CC1
• InChI: InChI=1S/C16H19F5IN3O2/c1-2-27-14(26)10-4-7-25(8-5-10)12-9-23-13(22)11(24-12)3-6-15(17,18)16(19,20)21/h9-10H,2-8H2,1H3
• InChIKey: GEBYOPXQLDWASW-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.24
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974880) is ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(I)c(CCC(F)(F)C(F)(F)F)n2)CC1.

What is the InChIKey of ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is GEBYOPXQLDWASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5IN3O2/c1-2-27-14(26)10-4-7-25(8-5-10)12-9-23-13(22)11(24-12)3-6-15(17,18)16(19,20)21/h9-10H,2-8H2,1H3.

What are the key properties of ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 507.24 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).