ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate

C16H20ClF2N3O2 — CID 168975095

IUPACethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(CCC=C(F)F)cnc2Cl)CC1
InChIInChI=1S/C16H20ClF2N3O2/c1-2-24-16(23)11-6-8-22(9-7-11)15-14(17)20-10-12(21-15)4-3-5-13(18)19/h5,10-11H,2-4,6-9H2,1H3
InChIKeyRPRMLEZMLOBYQV-UHFFFAOYSA-N
MW359.80 g/mol
LogP3.62
Rot. Bonds6

About ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975095) has the molecular formula C16H20ClF2N3O2 and a molecular weight of 359.80 g/mol. Its IUPAC name is ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975095
Molecular FormulaC16H20ClF2N3O2
Molecular Weight359.80 g/mol
Exact Mass359.12
IUPAC Nameethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(CCC=C(F)F)cnc2Cl)CC1
InChIInChI=1S/C16H20ClF2N3O2/c1-2-24-16(23)11-6-8-22(9-7-11)15-14(17)20-10-12(21-15)4-3-5-13(18)19/h5,10-11H,2-4,6-9H2,1H3
InChIKeyRPRMLEZMLOBYQV-UHFFFAOYSA-N
XLogP3.62
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975095) is ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(CCC=C(F)F)cnc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is RPRMLEZMLOBYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N3O2/c1-2-24-16(23)11-6-8-22(9-7-11)15-14(17)20-10-12(21-15)4-3-5-13(18)19/h5,10-11H,2-4,6-9H2,1H3.
What are the key properties of ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-6-(4,4-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 359.80 g/mol, XLogP of 3.62, 6 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-difluorobut-3-enyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).