1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

C28H23F9N4O3 — CID 4678976

About 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4678976) has the molecular formula C28H23F9N4O3 and a molecular weight of 634.50 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 4678976
• Molecular Formula: C28H23F9N4O3
• Molecular Weight: 634.50 g/mol
• Exact Mass: 634.16
• IUPAC Name: 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC1(C)C(N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H23F9N4O3/c1-25(2)22(41(44)23(42)38-20-10-4-8-18(13-20)27(32,33)34)40(21-11-5-9-19(14-21)28(35,36)37)24(43)39(25)15-16-6-3-7-17(12-16)26(29,30)31/h3-14,22,44H,15H2,1-2H3,(H,38,42)
• InChIKey: LTADMUNPSAKPHW-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.50
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (CID 4678976) is 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is CC1(C)C(N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is LTADMUNPSAKPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9N4O3/c1-25(2)22(41(44)23(42)38-20-10-4-8-18(13-20)27(32,33)34)40(21-11-5-9-19(14-21)28(35,36)37)24(43)39(25)15-16-6-3-7-17(12-16)26(29,30)31/h3-14,22,44H,15H2,1-2H3,(H,38,42).

What are the key properties of 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 634.50 g/mol, XLogP of 8.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4678976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).