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

C16H22F3N3O2 — CID 168974905

IUPACethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCCC(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N3O2/c1-2-24-15(23)12-5-8-22(9-6-12)14-11-20-10-13(21-14)4-3-7-16(17,18)19/h10-12H,2-9H2,1H3
InChIKeyDVPXJFZIXPVADF-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.14
Rot. Bonds6

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

ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974905) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974905
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nameethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCCC(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N3O2/c1-2-24-15(23)12-5-8-22(9-6-12)14-11-20-10-13(21-14)4-3-7-16(17,18)19/h10-12H,2-9H2,1H3
InChIKeyDVPXJFZIXPVADF-UHFFFAOYSA-N
XLogP3.14
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[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
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-[5-iodo-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974972

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974905) is ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cncc(CCCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is DVPXJFZIXPVADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-2-24-15(23)12-5-8-22(9-6-12)14-11-20-10-13(21-14)4-3-7-16(17,18)19/h10-12H,2-9H2,1H3.
What are the key properties of ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4,4,4-trifluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).