Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate

C₂₆H₃₄F₃N₅O₂ — CID 129021503

About Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate

Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 129021503) has the molecular formula C₂₆H₃₄F₃N₅O₂ and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 129021503
• Molecular Formula: C₂₆H₃₄F₃N₅O₂
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.27
• IUPAC Name: tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3C2)cn1
• InChI: InChI=1S/C26H34F3N5O2/c1-6-23-30-13-18(14-31-23)32-10-9-19-20(16-32)22(8-7-21(19)26(27,28)29)33-11-12-34(17(2)15-33)24(35)36-25(3,4)5/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3
• InChIKey: DJLIHFYPYJYZBF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate (CID 129021503) is tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate is CCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3C2)cn1.

What is the InChIKey of Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is DJLIHFYPYJYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-6-23-30-13-18(14-31-23)32-10-9-19-20(16-32)22(8-7-21(19)26(27,28)29)33-11-12-34(17(2)15-33)24(35)36-25(3,4)5/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3.

What are the key properties of Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?

Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129021503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129021503 — identifiers, structure, computed properties (public domain)

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