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

C17H24F3N3O2 — CID 168974933

IUPACethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCCCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N3O2/c1-2-25-16(24)13-6-9-23(10-7-13)15-12-21-11-14(22-15)5-3-4-8-17(18,19)20/h11-13H,2-10H2,1H3
InChIKeyCSNGPIGXJWTQGO-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.53
Rot. Bonds7

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

ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974933) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974933
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nameethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCCCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N3O2/c1-2-25-16(24)13-6-9-23(10-7-13)15-12-21-11-14(22-15)5-3-4-8-17(18,19)20/h11-13H,2-10H2,1H3
InChIKeyCSNGPIGXJWTQGO-UHFFFAOYSA-N
XLogP3.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974933) is ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cncc(CCCCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is CSNGPIGXJWTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-2-25-16(24)13-6-9-23(10-7-13)15-12-21-11-14(22-15)5-3-4-8-17(18,19)20/h11-13H,2-10H2,1H3.
What are the key properties of ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).