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

C26H27F3N6O — CID 58366383

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

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366383) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• PubChem CID: 58366383
• Molecular Formula: C26H27F3N6O
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C26H27F3N6O/c1-16-6-7-18(10-24(16)35-15-23(31-32-35)22-13-30-34(5)17(22)2)11-25(36)20-8-19(14-33(3)4)9-21(12-20)26(27,28)29/h6-10,12-13,15H,11,14H2,1-5H3
• InChIKey: XFLLTVIJDWTUBF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366383) is 1-[3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

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

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

The InChIKey is XFLLTVIJDWTUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-16-6-7-18(10-24(16)35-15-23(31-32-35)22-13-30-34(5)17(22)2)11-25(36)20-8-19(14-33(3)4)9-21(12-20)26(27,28)29/h6-10,12-13,15H,11,14H2,1-5H3.

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

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 496.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).