2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H22F3N3O2 — CID 20952887

About 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 20952887) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 20952887
• Molecular Formula: C26H22F3N3O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.17
• IUPAC Name: 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)C2)cc1C
• InChI: InChI=1S/C26H22F3N3O2/c1-16-10-11-18(12-17(16)2)22-14-25(34)32(23-9-4-3-8-21(23)31-22)15-24(33)30-20-7-5-6-19(13-20)26(27,28)29/h3-13H,14-15H2,1-2H3,(H,30,33)
• InChIKey: PZRXXAWODVJHGF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 20952887) is 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)C2)cc1C.

What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is PZRXXAWODVJHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-16-10-11-18(12-17(16)2)22-14-25(34)32(23-9-4-3-8-21(23)31-22)15-24(33)30-20-7-5-6-19(13-20)26(27,28)29/h3-13H,14-15H2,1-2H3,(H,30,33).

What are the key properties of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 465.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20952887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).