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

C16H20F5N3O2 — CID 168975279

IUPACethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCC(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C16H20F5N3O2/c1-2-26-14(25)11-4-7-24(8-5-11)13-10-22-9-12(23-13)3-6-15(17,18)16(19,20)21/h9-11H,2-8H2,1H3
InChIKeyKSTPNUXCKWXTPO-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.39
Rot. Bonds6

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

ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975279) has the molecular formula C16H20F5N3O2 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975279
Molecular FormulaC16H20F5N3O2
Molecular Weight381.35 g/mol
Exact Mass381.15
IUPAC Nameethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCC(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C16H20F5N3O2/c1-2-26-14(25)11-4-7-24(8-5-11)13-10-22-9-12(23-13)3-6-15(17,18)16(19,20)21/h9-11H,2-8H2,1H3
InChIKeyKSTPNUXCKWXTPO-UHFFFAOYSA-N
XLogP3.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxylate
CID 21069272
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-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974828
Ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974847
ethyl 1-[6-[(E)-5,5,5-trifluoropent-1-enyl]pyrazin-2-yl]piperidine-4-carboxylate
CID 168974857
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975279) is ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cncc(CCC(F)(F)C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is KSTPNUXCKWXTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3O2/c1-2-26-14(25)11-4-7-24(8-5-11)13-10-22-9-12(23-13)3-6-15(17,18)16(19,20)21/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).