6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C26H26F6N6O — CID 162574104

About 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 162574104) has the molecular formula C26H26F6N6O and a molecular weight of 552.52 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 162574104
• Molecular Formula: C26H26F6N6O
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.21
• IUPAC Name: 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• SMILES: CN1CCN(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@](C)(F)C(F)(F)c4nncn4C)c2)C3=O)CC1
• InChI: InChI=1S/C26H26F6N6O/c1-24(27,25(28,29)23-34-33-15-36(23)3)16-5-4-6-17(11-16)38-14-20-19(22(38)39)12-18(13-21(20)26(30,31)32)37-9-7-35(2)8-10-37/h4-6,11-13,15H,7-10,14H2,1-3H3/t24-/m1/s1
• InChIKey: JYZBDDXTURZWQH-XMMPIXPASA-N
• XLogP: 4.72
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 162574104) is 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is CN1CCN(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@](C)(F)C(F)(F)c4nncn4C)c2)C3=O)CC1.

What is the InChIKey of 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is JYZBDDXTURZWQH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26F6N6O/c1-24(27,25(28,29)23-34-33-15-36(23)3)16-5-4-6-17(11-16)38-14-20-19(22(38)39)12-18(13-21(20)26(30,31)32)37-9-7-35(2)8-10-37/h4-6,11-13,15H,7-10,14H2,1-3H3/t24-/m1/s1.

What are the key properties of 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 552.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 162574104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).