1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea

C29H29F3N4O4 — CID 10626579

About 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 10626579) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 10626579
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(OC(F)(F)F)c2)C(=O)N(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H29F3N4O4/c1-28(2,3)16-17-35-22-14-7-8-15-23(22)36(20-11-5-4-6-12-20)26(38)24(25(35)37)34-27(39)33-19-10-9-13-21(18-19)40-29(30,31)32/h4-15,18,24H,16-17H2,1-3H3,(H2,33,34,39)
• InChIKey: SJIPGRSQMXNQHV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 10626579) is 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea is CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(OC(F)(F)F)c2)C(=O)N(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea?

The InChIKey is SJIPGRSQMXNQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-28(2,3)16-17-35-22-14-7-8-15-23(22)36(20-11-5-4-6-12-20)26(38)24(25(35)37)34-27(39)33-19-10-9-13-21(18-19)40-29(30,31)32/h4-15,18,24H,16-17H2,1-3H3,(H2,33,34,39).

What are the key properties of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea?

1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 554.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 10626579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).