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

C16H21ClF3N3O3 — CID 168974795

IUPACethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(COCC(F)(F)F)c(C)nc2Cl)CC1
InChIInChI=1S/C16H21ClF3N3O3/c1-3-26-15(24)11-4-6-23(7-5-11)14-13(17)21-10(2)12(22-14)8-25-9-16(18,19)20/h11H,3-9H2,1-2H3
InChIKeyVQJJIKMMVYDCFJ-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.30
Rot. Bonds6

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

ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168974795) has the molecular formula C16H21ClF3N3O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168974795
Molecular FormulaC16H21ClF3N3O3
Molecular Weight395.81 g/mol
Exact Mass395.12
IUPAC Nameethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(COCC(F)(F)F)c(C)nc2Cl)CC1
InChIInChI=1S/C16H21ClF3N3O3/c1-3-26-15(24)11-4-6-23(7-5-11)14-13(17)21-10(2)12(22-14)8-25-9-16(18,19)20/h11H,3-9H2,1-2H3
InChIKeyVQJJIKMMVYDCFJ-UHFFFAOYSA-N
XLogP3.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168974795) is ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(COCC(F)(F)F)c(C)nc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is VQJJIKMMVYDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O3/c1-3-26-15(24)11-4-6-23(7-5-11)14-13(17)21-10(2)12(22-14)8-25-9-16(18,19)20/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 395.81 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-5-methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168974795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).