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

C15H19F3IN3O2 — CID 168974885

IUPACethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3IN3O2/c1-2-24-14(23)10-4-7-22(8-5-10)12-9-20-13(19)11(21-12)3-6-15(16,17)18/h9-10H,2-8H2,1H3
InChIKeySSVBEMLYEXNKJD-UHFFFAOYSA-N
MW457.23 g/mol
LogP3.36
Rot. Bonds5

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

ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974885) has the molecular formula C15H19F3IN3O2 and a molecular weight of 457.23 g/mol. Its IUPAC name is ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974885
Molecular FormulaC15H19F3IN3O2
Molecular Weight457.23 g/mol
Exact Mass457.05
IUPAC Nameethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(I)c(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3IN3O2/c1-2-24-14(23)10-4-7-22(8-5-10)12-9-20-13(19)11(21-12)3-6-15(16,17)18/h9-10H,2-8H2,1H3
InChIKeySSVBEMLYEXNKJD-UHFFFAOYSA-N
XLogP3.36
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 53.36
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-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974885) is ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(I)c(CCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is SSVBEMLYEXNKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3IN3O2/c1-2-24-14(23)10-4-7-22(8-5-10)12-9-20-13(19)11(21-12)3-6-15(16,17)18/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 457.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).