1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

C27H30F3N7O — CID 58366405

About 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366405) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• PubChem CID: 58366405
• Molecular Formula: C27H30F3N7O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C27H30F3N7O/c1-17-6-7-19(10-25(17)37-16-24(33-34-37)23-15-32-36(5)18(23)2)11-26(38)20-12-21(27(28,29)30)14-22(13-20)31-8-9-35(3)4/h6-7,10,12-16,31H,8-9,11H2,1-5H3
• InChIKey: RRRPMQJCLKZJHA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366405) is 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

What is the SMILES notation for 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The InChIKey is RRRPMQJCLKZJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-17-6-7-19(10-25(17)37-16-24(33-34-37)23-15-32-36(5)18(23)2)11-26(38)20-12-21(27(28,29)30)14-22(13-20)31-8-9-35(3)4/h6-7,10,12-16,31H,8-9,11H2,1-5H3.

What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 525.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).