2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C27H33F3N8O — CID 118396144

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396144) has the molecular formula C27H33F3N8O and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 118396144
• Molecular Formula: C27H33F3N8O
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)nc5C)C(C)C4)c3C2)cn1
• InChI: InChI=1S/C27H33F3N8O/c1-5-25-31-12-20(13-32-25)35-9-8-21-22(15-35)24(7-6-23(21)27(28,29)30)36-10-11-37(17(2)14-36)26(39)16-38-19(4)33-18(3)34-38/h6-7,12-13,17H,5,8-11,14-16H2,1-4H3
• InChIKey: CDQLQLHXSLZFCV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396144) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is CCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)nc5C)C(C)C4)c3C2)cn1.

What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is CDQLQLHXSLZFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O/c1-5-25-31-12-20(13-32-25)35-9-8-21-22(15-35)24(7-6-23(21)27(28,29)30)36-10-11-37(17(2)14-36)26(39)16-38-19(4)33-18(3)34-38/h6-7,12-13,17H,5,8-11,14-16H2,1-4H3.

What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 542.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).