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

C17H23F3IN3O2 — CID 168974972

IUPACethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCCCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3IN3O2/c1-2-26-16(25)12-6-9-24(10-7-12)14-11-22-15(21)13(23-14)5-3-4-8-17(18,19)20/h11-12H,2-10H2,1H3
InChIKeyITCFQPNCXHOTMO-UHFFFAOYSA-N
MW485.29 g/mol
LogP4.14
Rot. Bonds7

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

ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974972) has the molecular formula C17H23F3IN3O2 and a molecular weight of 485.29 g/mol. Its IUPAC name is ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974972
Molecular FormulaC17H23F3IN3O2
Molecular Weight485.29 g/mol
Exact Mass485.08
IUPAC Nameethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCCCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3IN3O2/c1-2-26-16(25)12-6-9-24(10-7-12)14-11-22-15(21)13(23-14)5-3-4-8-17(18,19)20/h11-12H,2-10H2,1H3
InChIKeyITCFQPNCXHOTMO-UHFFFAOYSA-N
XLogP4.14
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
CID 168974765
Ethyl 1-[5-methyl-6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974782
Ethyl 1-[3-chloro-5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974833
Ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974847
Ethyl 1-[5-iodo-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974880
Ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974885
Ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974905
Ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
CID 168974925
Ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
CID 168974926
Ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974933
Ethyl 1-[6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974935
Ethyl 1-[3-chloro-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974984

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974972) is ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(I)c(CCCCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is ITCFQPNCXHOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3IN3O2/c1-2-26-16(25)12-6-9-24(10-7-12)14-11-22-15(21)13(23-14)5-3-4-8-17(18,19)20/h11-12H,2-10H2,1H3.
What are the key properties of ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 485.29 g/mol, XLogP of 4.14, 7 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-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).