3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C15H22F3N5O — CID 119798610

IUPAC3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C1CCNCC1
InChIInChI=1S/C15H22F3N5O/c1-10(11-2-4-19-5-3-11)8-13(24)22-6-7-23-12(9-22)20-21-14(23)15(16,17)18/h10-11,19H,2-9H2,1H3
InChIKeyNBIHDFMPXOIVLF-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.66
Rot. Bonds3

About 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 119798610) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID119798610
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C1CCNCC1
InChIInChI=1S/C15H22F3N5O/c1-10(11-2-4-19-5-3-11)8-13(24)22-6-7-23-12(9-22)20-21-14(23)15(16,17)18/h10-11,19H,2-9H2,1H3
InChIKeyNBIHDFMPXOIVLF-UHFFFAOYSA-N
XLogP1.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 119798610) is 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is NBIHDFMPXOIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-10(11-2-4-19-5-3-11)8-13(24)22-6-7-23-12(9-22)20-21-14(23)15(16,17)18/h10-11,19H,2-9H2,1H3.
What are the key properties of 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 345.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 119798610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).