2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H30F6N8O3 — CID 25266234

About 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid

2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25266234) has the molecular formula C28H30F6N8O3 and a molecular weight of 640.59 g/mol. Its IUPAC name is 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 25266234
• Molecular Formula: C28H30F6N8O3
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNc1nc(N2CCN(C)CC2)nc(N2Cc3ccc(C(=O)NCc4ccccc4C(F)(F)F)cc3C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29F3N8O.C2HF3O2/c1-30-23-32-24(36-11-9-35(2)10-12-36)34-25(33-23)37-15-19-8-7-17(13-20(19)16-37)22(38)31-14-18-5-3-4-6-21(18)26(27,28)29;3-2(4,5)1(6)7/h3-8,13H,9-12,14-16H2,1-2H3,(H,31,38)(H,30,32,33,34);(H,6,7)
• InChIKey: OORMKRHCXZTIRQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 25266234) is 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid is CNc1nc(N2CCN(C)CC2)nc(N2Cc3ccc(C(=O)NCc4ccccc4C(F)(F)F)cc3C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OORMKRHCXZTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O.C2HF3O2/c1-30-23-32-24(36-11-9-35(2)10-12-36)34-25(33-23)37-15-19-8-7-17(13-20(19)16-37)22(38)31-14-18-5-3-4-6-21(18)26(27,28)29;3-2(4,5)1(6)7/h3-8,13H,9-12,14-16H2,1-2H3,(H,31,38)(H,30,32,33,34);(H,6,7).

What are the key properties of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid?

2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25266234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).