2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

C15H18F3N5O — CID 126468402

IUPAC2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C15H18F3N5O/c1-9(2)12(24)22-7-3-4-10(8-22)11-5-6-19-14-20-13(15(16,17)18)21-23(11)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyLWAZLTDELQDBMD-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.51
Rot. Bonds2

About 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (PubChem CID 126468402) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
PubChem CID126468402
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C15H18F3N5O/c1-9(2)12(24)22-7-3-4-10(8-22)11-5-6-19-14-20-13(15(16,17)18)21-23(11)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyLWAZLTDELQDBMD-UHFFFAOYSA-N
XLogP2.51
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (CID 126468402) is 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1.
What is the InChIKey of 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LWAZLTDELQDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-9(2)12(24)22-7-3-4-10(8-22)11-5-6-19-14-20-13(15(16,17)18)21-23(11)14/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one has a molecular weight of 341.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126468402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).