ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate

C19H31F2N3O2 — CID 168974925

IUPACethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(c2cnc(C)c(CCC(C)(F)F)n2)CC1
InChIInChI=1S/C17H25F2N3O2.C2H6/c1-4-24-16(23)13-6-9-22(10-7-13)15-11-20-12(2)14(21-15)5-8-17(3,18)19;1-2/h11,13H,4-10H2,1-3H3;1-2H3
InChIKeyIMXZKIDHQXGCKK-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.18
Rot. Bonds6

About ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate

ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974925) has the molecular formula C19H31F2N3O2 and a molecular weight of 371.47 g/mol. Its IUPAC name is ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974925
Molecular FormulaC19H31F2N3O2
Molecular Weight371.47 g/mol
Exact Mass371.24
IUPAC Nameethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(c2cnc(C)c(CCC(C)(F)F)n2)CC1
InChIInChI=1S/C17H25F2N3O2.C2H6/c1-4-24-16(23)13-6-9-22(10-7-13)15-11-20-12(2)14(21-15)5-8-17(3,18)19;1-2/h11,13H,4-10H2,1-3H3;1-2H3
InChIKeyIMXZKIDHQXGCKK-UHFFFAOYSA-N
XLogP4.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.18
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-[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
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
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 ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate (CID 168974925) is ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate is CC.CCOC(=O)C1CCN(c2cnc(C)c(CCC(C)(F)F)n2)CC1.
What is the InChIKey of ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is IMXZKIDHQXGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2.C2H6/c1-4-24-16(23)13-6-9-22(10-7-13)15-11-20-12(2)14(21-15)5-8-17(3,18)19;1-2/h11,13H,4-10H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate?
ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 371.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[6-(3,3-difluorobutyl)-5-methylpyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).