[(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride

C13H19ClF3N5O — CID 134264099

IUPAC[(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride
SMILESC[C@@H]1CNCC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H18F3N5O.ClH/c1-8-6-17-3-2-9(8)11(22)20-4-5-21-10(7-20)18-19-12(21)13(14,15)16;/h8-9,17H,2-7H2,1H3;1H/t8-,9+;/m1./s1
InChIKeyZIKZFPOEHJAWMP-RJUBDTSPSA-N
MW353.78 g/mol
LogP1.31
Rot. Bonds1

About [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride

[(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride (PubChem CID 134264099) has the molecular formula C13H19ClF3N5O and a molecular weight of 353.78 g/mol. Its IUPAC name is [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride
PubChem CID134264099
Molecular FormulaC13H19ClF3N5O
Molecular Weight353.78 g/mol
Exact Mass353.12
IUPAC Name[(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride
SMILESC[C@@H]1CNCC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H18F3N5O.ClH/c1-8-6-17-3-2-9(8)11(22)20-4-5-21-10(7-20)18-19-12(21)13(14,15)16;/h8-9,17H,2-7H2,1H3;1H/t8-,9+;/m1./s1
InChIKeyZIKZFPOEHJAWMP-RJUBDTSPSA-N
XLogP1.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride (CID 134264099) is [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride is C[C@@H]1CNCC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cl.
What is the InChIKey of [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride?
The InChIKey is ZIKZFPOEHJAWMP-RJUBDTSPSA-N. The full InChI is InChI=1S/C13H18F3N5O.ClH/c1-8-6-17-3-2-9(8)11(22)20-4-5-21-10(7-20)18-19-12(21)13(14,15)16;/h8-9,17H,2-7H2,1H3;1H/t8-,9+;/m1./s1.
What are the key properties of [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride?
[(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride has a molecular weight of 353.78 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride is sourced from PubChem (CID 134264099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).