1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone

C33H36F3N7O2 — CID 58366740

About 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone

1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone (PubChem CID 58366740) has the molecular formula C33H36F3N7O2 and a molecular weight of 619.69 g/mol. Its IUPAC name is 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone
• PubChem CID: 58366740
• Molecular Formula: C33H36F3N7O2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.29
• IUPAC Name: 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
• InChI: InChI=1S/C33H36F3N7O2/c1-22-4-5-24(14-30(22)43-21-29(38-39-43)26-16-27(20-37-19-26)41-10-12-45-13-11-41)15-32(44)25-17-28(33(34,35)36)23(2)31(18-25)42-8-6-40(3)7-9-42/h4-5,14,16-21H,6-13,15H2,1-3H3
• InChIKey: XIOMGIVJDWAWKO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 79.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone (CID 58366740) is 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.

What is the InChIKey of 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

The InChIKey is XIOMGIVJDWAWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O2/c1-22-4-5-24(14-30(22)43-21-29(38-39-43)26-16-27(20-37-19-26)41-10-12-45-13-11-41)15-32(44)25-17-28(33(34,35)36)23(2)31(18-25)42-8-6-40(3)7-9-42/h4-5,14,16-21H,6-13,15H2,1-3H3.

What are the key properties of 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone has a molecular weight of 619.69 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 58366740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).