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

C15H19ClF3N3O3 — CID 168975305

IUPACethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(Cl)c(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19ClF3N3O3/c1-2-25-14(23)10-3-5-22(6-4-10)12-7-20-13(16)11(21-12)8-24-9-15(17,18)19/h7,10H,2-6,8-9H2,1H3
InChIKeyFIZZQIWVYZIDLY-UHFFFAOYSA-N
MW381.78 g/mol
LogP2.99
Rot. Bonds6

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

ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975305) has the molecular formula C15H19ClF3N3O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975305
Molecular FormulaC15H19ClF3N3O3
Molecular Weight381.78 g/mol
Exact Mass381.11
IUPAC Nameethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(Cl)c(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19ClF3N3O3/c1-2-25-14(23)10-3-5-22(6-4-10)12-7-20-13(16)11(21-12)8-24-9-15(17,18)19/h7,10H,2-6,8-9H2,1H3
InChIKeyFIZZQIWVYZIDLY-UHFFFAOYSA-N
XLogP2.99
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-[5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974756
Ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974795
Ethyl 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974828
Ethyl 1-[5-chloro-6-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974847
Ethyl 1-[3-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168974866
Ethyl 1-[3-chloro-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975000
Ethyl 1-[5-chloro-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975025
Ethyl 1-[3-chloro-5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975096
Ethyl 1-[5-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975164
Ethyl 1-[5-chloro-3-iodo-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975260
1-[6-(2,2,2-Trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
CID 170000716
Ethyl 1-[5-chloro-3-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 170000725

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975305) is ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(Cl)c(COCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is FIZZQIWVYZIDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O3/c1-2-25-14(23)10-3-5-22(6-4-10)12-7-20-13(16)11(21-12)8-24-9-15(17,18)19/h7,10H,2-6,8-9H2,1H3.
What are the key properties of ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-chloro-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 381.78 g/mol, XLogP of 2.99, 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-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).