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

C16H21ClF2IN3O2 — CID 168975023

IUPACethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(CCCC(F)F)c(I)nc2Cl)CC1
InChIInChI=1S/C16H21ClF2IN3O2/c1-2-25-16(24)10-6-8-23(9-7-10)15-13(17)22-14(20)11(21-15)4-3-5-12(18)19/h10,12H,2-9H2,1H3
InChIKeyZPFVTUJVPGFPRE-UHFFFAOYSA-N
MW487.72 g/mol
LogP4.10
Rot. Bonds7

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

ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975023) has the molecular formula C16H21ClF2IN3O2 and a molecular weight of 487.72 g/mol. Its IUPAC name is ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975023
Molecular FormulaC16H21ClF2IN3O2
Molecular Weight487.72 g/mol
Exact Mass487.03
IUPAC Nameethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(CCCC(F)F)c(I)nc2Cl)CC1
InChIInChI=1S/C16H21ClF2IN3O2/c1-2-25-16(24)10-6-8-23(9-7-10)15-13(17)22-14(20)11(21-15)4-3-5-12(18)19/h10,12H,2-9H2,1H3
InChIKeyZPFVTUJVPGFPRE-UHFFFAOYSA-N
XLogP4.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.72
LogP ≤ 54.10
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-[6-(3,3-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
CID 168974765
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-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974913
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
Ethyl 1-[3-chloro-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975000
Ethyl 1-[5-chloro-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975025
Ethyl 1-[3-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975031
Ethyl 1-[6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate
CID 168975041

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate (CID 168975023) is ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(CCCC(F)F)c(I)nc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is ZPFVTUJVPGFPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2IN3O2/c1-2-25-16(24)10-6-8-23(9-7-10)15-13(17)22-14(20)11(21-15)4-3-5-12(18)19/h10,12H,2-9H2,1H3.
What are the key properties of ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 487.72 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-6-(4,4-difluorobutyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).