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

C16H22F2IN3O2 — CID 168974765

IUPACethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCC(C)(F)F)n2)CC1
InChIInChI=1S/C16H22F2IN3O2/c1-3-24-15(23)11-5-8-22(9-6-11)13-10-20-14(19)12(21-13)4-7-16(2,17)18/h10-11H,3-9H2,1-2H3
InChIKeyAPQSYLDBVJNPGF-UHFFFAOYSA-N
MW453.27 g/mol
LogP3.45
Rot. Bonds6

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

ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974765) has the molecular formula C16H22F2IN3O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974765
Molecular FormulaC16H22F2IN3O2
Molecular Weight453.27 g/mol
Exact Mass453.07
IUPAC Nameethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCC(C)(F)F)n2)CC1
InChIInChI=1S/C16H22F2IN3O2/c1-3-24-15(23)11-5-8-22(9-6-11)13-10-20-14(19)12(21-13)4-7-16(2,17)18/h10-11H,3-9H2,1-2H3
InChIKeyAPQSYLDBVJNPGF-UHFFFAOYSA-N
XLogP3.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[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 ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate (CID 168974765) is ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(I)c(CCC(C)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is APQSYLDBVJNPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2IN3O2/c1-3-24-15(23)11-5-8-22(9-6-11)13-10-20-14(19)12(21-13)4-7-16(2,17)18/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 453.27 g/mol, XLogP of 3.45, 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-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).