2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C21H23F3N6O — CID 16622258

IUPAC2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c1
InChIInChI=1S/C21H23F3N6O/c1-13-5-4-6-16(11-13)28-7-9-29(10-8-28)18(31)12-17-14(2)25-20-26-19(21(22,23)24)27-30(20)15(17)3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyPFLSSCGWWHTHJO-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.96
Rot. Bonds3

About 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 16622258) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID16622258
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c1
InChIInChI=1S/C21H23F3N6O/c1-13-5-4-6-16(11-13)28-7-9-29(10-8-28)18(31)12-17-14(2)25-20-26-19(21(22,23)24)27-30(20)15(17)3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyPFLSSCGWWHTHJO-UHFFFAOYSA-N
XLogP2.96
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 16621123
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55848451
(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 24615566
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 50750233
ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
CID 50750328
2-(3-methylphenoxy)ethyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638574
2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 78898954
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
CID 27567208
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 38601130
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-2-ylacetamide
CID 24615564

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 16622258) is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c1.
What is the InChIKey of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is PFLSSCGWWHTHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-13-5-4-6-16(11-13)28-7-9-29(10-8-28)18(31)12-17-14(2)25-20-26-19(21(22,23)24)27-30(20)15(17)3/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 432.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16622258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).