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

C15H18ClF3IN3O3 — CID 168975260

IUPACethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(COCC(F)(F)F)c(Cl)nc2I)CC1
InChIInChI=1S/C15H18ClF3IN3O3/c1-2-26-14(24)9-3-5-23(6-4-9)13-12(20)22-11(16)10(21-13)7-25-8-15(17,18)19/h9H,2-8H2,1H3
InChIKeyDVUJXWYYMLPJPQ-UHFFFAOYSA-N
MW507.68 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975260) has the molecular formula C15H18ClF3IN3O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975260
Molecular FormulaC15H18ClF3IN3O3
Molecular Weight507.68 g/mol
Exact Mass507.00
IUPAC Nameethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(COCC(F)(F)F)c(Cl)nc2I)CC1
InChIInChI=1S/C15H18ClF3IN3O3/c1-2-26-14(24)9-3-5-23(6-4-9)13-12(20)22-11(16)10(21-13)7-25-8-15(17,18)19/h9H,2-8H2,1H3
InChIKeyDVUJXWYYMLPJPQ-UHFFFAOYSA-N
XLogP3.59
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975260) is ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(COCC(F)(F)F)c(Cl)nc2I)CC1.
What is the InChIKey of ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is DVUJXWYYMLPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3IN3O3/c1-2-26-14(24)9-3-5-23(6-4-9)13-12(20)22-11(16)10(21-13)7-25-8-15(17,18)19/h9H,2-8H2,1H3.
What are the key properties of ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).