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

C15H19F3IN3O3 — CID 168975164

IUPACethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3IN3O3/c1-2-25-14(23)10-3-5-22(6-4-10)12-7-20-13(19)11(21-12)8-24-9-15(16,17)18/h7,10H,2-6,8-9H2,1H3
InChIKeyYPVWJDZVYQOVOL-UHFFFAOYSA-N
MW473.23 g/mol
LogP2.94
Rot. Bonds6

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

ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975164) has the molecular formula C15H19F3IN3O3 and a molecular weight of 473.23 g/mol. Its IUPAC name is ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975164
Molecular FormulaC15H19F3IN3O3
Molecular Weight473.23 g/mol
Exact Mass473.04
IUPAC Nameethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3IN3O3/c1-2-25-14(23)10-3-5-22(6-4-10)12-7-20-13(19)11(21-12)8-24-9-15(16,17)18/h7,10H,2-6,8-9H2,1H3
InChIKeyYPVWJDZVYQOVOL-UHFFFAOYSA-N
XLogP2.94
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 1-[6-(4,4-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
CID 168974985
ethane;ethyl 1-[6-(4-methoxybutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
CID 168974968
ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974913
ethyl 1-(3-oxo-2H-1,2,4-triazin-5-yl)piperidine-4-carboxylate
CID 9124455
ethyl 1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 66334132
ethyl 1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylate
CID 66656004
ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 126849604
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
CID 162681755

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975164) is ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(I)c(COCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is YPVWJDZVYQOVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3IN3O3/c1-2-25-14(23)10-3-5-22(6-4-10)12-7-20-13(19)11(21-12)8-24-9-15(16,17)18/h7,10H,2-6,8-9H2,1H3.
What are the key properties of ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 473.23 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).