1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea

C25H21F3N4O4 — CID 155149775

About 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea (PubChem CID 155149775) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea
• PubChem CID: 155149775
• Molecular Formula: C25H21F3N4O4
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea
• SMILES: Cc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2O
• InChI: InChI=1S/C25H21F3N4O4/c1-14-4-3-5-15(2)21(14)30-24(35)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)36-25(26,27)28/h3-13,22,33H,1-2H3,(H2,30,31,35)/b29-13+
• InChIKey: LVOFLXHEHMROKX-VFLNYLIXSA-N
• XLogP: 5.01
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea (CID 155149775) is 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2O.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?

The InChIKey is LVOFLXHEHMROKX-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-14-4-3-5-15(2)21(14)30-24(35)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)36-25(26,27)28/h3-13,22,33H,1-2H3,(H2,30,31,35)/b29-13+.

What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?

1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea has a molecular weight of 498.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea is sourced from PubChem (CID 155149775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).