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

C15H18ClF3IN3O2 — CID 168974913

IUPACethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(CCC(F)(F)F)c(Cl)nc2I)CC1
InChIInChI=1S/C15H18ClF3IN3O2/c1-2-25-14(24)9-4-7-23(8-5-9)13-12(20)22-11(16)10(21-13)3-6-15(17,18)19/h9H,2-8H2,1H3
InChIKeyJHFPUKQKDRXNFD-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.01
Rot. Bonds5

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

ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974913) has the molecular formula C15H18ClF3IN3O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974913
Molecular FormulaC15H18ClF3IN3O2
Molecular Weight491.68 g/mol
Exact Mass491.01
IUPAC Nameethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(CCC(F)(F)F)c(Cl)nc2I)CC1
InChIInChI=1S/C15H18ClF3IN3O2/c1-2-25-14(24)9-4-7-23(8-5-9)13-12(20)22-11(16)10(21-13)3-6-15(17,18)19/h9H,2-8H2,1H3
InChIKeyJHFPUKQKDRXNFD-UHFFFAOYSA-N
XLogP4.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.01
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-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974913) is ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(CCC(F)(F)F)c(Cl)nc2I)CC1.
What is the InChIKey of ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is JHFPUKQKDRXNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3IN3O2/c1-2-25-14(24)9-4-7-23(8-5-9)13-12(20)22-11(16)10(21-13)3-6-15(17,18)19/h9H,2-8H2,1H3.
What are the key properties of ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-chloro-3-iodo-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).