5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine

C13H14F3N3 — CID 141412638

IUPAC5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine
SMILESC#Cc1cnc(N2CCC(C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3/c1-3-10-8-17-12(11(18-10)13(14,15)16)19-6-4-9(2)5-7-19/h1,8-9H,4-7H2,2H3
InChIKeyAZQDJCZDVDJYDF-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.71
Rot. Bonds1

About 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine

5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine (PubChem CID 141412638) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine
PubChem CID141412638
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine
SMILESC#Cc1cnc(N2CCC(C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3/c1-3-10-8-17-12(11(18-10)13(14,15)16)19-6-4-9(2)5-7-19/h1,8-9H,4-7H2,2H3
InChIKeyAZQDJCZDVDJYDF-UHFFFAOYSA-N
XLogP2.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Modaline
CID 17860
Pyrazine, 2-methyl-3-piperidino-, monohydrochloride
CID 83550
2-Methyl-6-piperidin-1-ylpyrazine
CID 68348554
2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-3-methylpyrazine
CID 125143380
2-[(3S,4R)-3-ethyl-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyrazine
CID 68350268
2-(3,4-Dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrazine
CID 68350334
N-[[(2S,4S)-4,5-dimethylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 70227072
2-(4-Methylpiperazin-1-yl)-6-(trifluoromethyl)pyrazine
CID 70812423
2-[(2S)-2,4-dimethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine
CID 70812915
2-(4,4-Difluoropiperidin-1-yl)-6-methylpyrazine
CID 90265145
N-cyclopentyl-N-methyl-5-(trifluoromethyl)pyrazin-2-amine
CID 118329151
2-(4,4-Difluoropiperidin-1-yl)-3-methylpyrazine
CID 121184652

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine?
The IUPAC name of 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine (CID 141412638) is 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine.
What is the SMILES notation for 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine?
The canonical SMILES for 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine is C#Cc1cnc(N2CCC(C)CC2)c(C(F)(F)F)n1.
What is the InChIKey of 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine?
The InChIKey is AZQDJCZDVDJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-3-10-8-17-12(11(18-10)13(14,15)16)19-6-4-9(2)5-7-19/h1,8-9H,4-7H2,2H3.
What are the key properties of 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine?
5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine has a molecular weight of 269.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)pyrazine is sourced from PubChem (CID 141412638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).