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

C16H22F2IN3O2 — CID 168975041

IUPACethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCCC(F)F)n2)CC1
InChIInChI=1S/C16H22F2IN3O2/c1-2-24-16(23)11-6-8-22(9-7-11)14-10-20-15(19)12(21-14)4-3-5-13(17)18/h10-11,13H,2-9H2,1H3
InChIKeyFDPKFLPOCQBCSW-UHFFFAOYSA-N
MW453.27 g/mol
LogP3.45
Rot. Bonds7

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

ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975041) has the molecular formula C16H22F2IN3O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975041
Molecular FormulaC16H22F2IN3O2
Molecular Weight453.27 g/mol
Exact Mass453.07
IUPAC Nameethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCCC(F)F)n2)CC1
InChIInChI=1S/C16H22F2IN3O2/c1-2-24-16(23)11-6-8-22(9-7-11)14-10-20-15(19)12(21-14)4-3-5-13(17)18/h10-11,13H,2-9H2,1H3
InChIKeyFDPKFLPOCQBCSW-UHFFFAOYSA-N
XLogP3.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate (CID 168975041) is ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(I)c(CCCC(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is FDPKFLPOCQBCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2IN3O2/c1-2-24-16(23)11-6-8-22(9-7-11)14-10-20-15(19)12(21-14)4-3-5-13(17)18/h10-11,13H,2-9H2,1H3.
What are the key properties of ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 453.27 g/mol, XLogP of 3.45, 7 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-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).