methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate

C12H14F3N3O2 — CID 66449182

IUPACmethyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H14F3N3O2/c1-20-11(19)9-6-16-7-10(17-9)18-4-2-8(3-5-18)12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyUWPNDCOSISVLPS-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.04
Rot. Bonds2

About methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate

methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate (PubChem CID 66449182) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate
PubChem CID66449182
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Namemethyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H14F3N3O2/c1-20-11(19)9-6-16-7-10(17-9)18-4-2-8(3-5-18)12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyUWPNDCOSISVLPS-UHFFFAOYSA-N
XLogP2.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate (CID 66449182) is methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cncc(N2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is UWPNDCOSISVLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-20-11(19)9-6-16-7-10(17-9)18-4-2-8(3-5-18)12(13,14)15/h6-8H,2-5H2,1H3.
What are the key properties of methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate?
methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 289.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 66449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).