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

C16H19ClF5N3O2 — CID 168974847

IUPACethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(Cl)c(CCC(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19ClF5N3O2/c1-2-27-14(26)10-4-7-25(8-5-10)12-9-23-13(17)11(24-12)3-6-15(18,19)16(20,21)22/h9-10H,2-8H2,1H3
InChIKeyFABCKYQYQNMGSR-UHFFFAOYSA-N
MW415.79 g/mol
LogP4.04
Rot. Bonds6

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

ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974847) has the molecular formula C16H19ClF5N3O2 and a molecular weight of 415.79 g/mol. Its IUPAC name is ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974847
Molecular FormulaC16H19ClF5N3O2
Molecular Weight415.79 g/mol
Exact Mass415.11
IUPAC Nameethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(Cl)c(CCC(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19ClF5N3O2/c1-2-27-14(26)10-4-7-25(8-5-10)12-9-23-13(17)11(24-12)3-6-15(18,19)16(20,21)22/h9-10H,2-8H2,1H3
InChIKeyFABCKYQYQNMGSR-UHFFFAOYSA-N
XLogP4.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974847) is ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(Cl)c(CCC(F)(F)C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is FABCKYQYQNMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF5N3O2/c1-2-27-14(26)10-4-7-25(8-5-10)12-9-23-13(17)11(24-12)3-6-15(18,19)16(20,21)22/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 415.79 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).