3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

C23H25BClF3N2O3 — CID 88979197

About 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (PubChem CID 88979197) has the molecular formula C23H25BClF3N2O3 and a molecular weight of 480.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
• PubChem CID: 88979197
• Molecular Formula: C23H25BClF3N2O3
• Molecular Weight: 480.72 g/mol
• Exact Mass: 480.16
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
• SMILES: C=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NCc2ccc(Cl)cc2)OC1(C)C
• InChI: InChI=1S/C23H25BClF3N2O3/c1-5-30(21(31)29-13-16-6-9-19(25)10-7-16)14-17-12-18(23(26,27)28)8-11-20(17)24-32-15(2)22(3,4)33-24/h6-12H,2,5,13-14H2,1,3-4H3,(H,29,31)
• InChIKey: YRAMOGXNYXOVPD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (CID 88979197) is 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is C=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NCc2ccc(Cl)cc2)OC1(C)C.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

The InChIKey is YRAMOGXNYXOVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BClF3N2O3/c1-5-30(21(31)29-13-16-6-9-19(25)10-7-16)14-17-12-18(23(26,27)28)8-11-20(17)24-32-15(2)22(3,4)33-24/h6-12H,2,5,13-14H2,1,3-4H3,(H,29,31).

What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea has a molecular weight of 480.72 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is sourced from PubChem (CID 88979197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).