4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide

C25H31BF3NO3 — CID 131747103

IUPAC4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H31BF3NO3/c1-22(2,3)18-11-8-16(9-12-18)21(31)30-15-17-10-13-19(14-20(17)25(27,28)29)26-32-23(4,5)24(6,7)33-26/h8-14H,15H2,1-7H3,(H,30,31)
InChIKeyXTIKVPBALWRARD-UHFFFAOYSA-N
MW461.33 g/mol
LogP5.23
Rot. Bonds4

About 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide

4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 131747103) has the molecular formula C25H31BF3NO3 and a molecular weight of 461.33 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID131747103
Molecular FormulaC25H31BF3NO3
Molecular Weight461.33 g/mol
Exact Mass461.23
IUPAC Name4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H31BF3NO3/c1-22(2,3)18-11-8-16(9-12-18)21(31)30-15-17-10-13-19(14-20(17)25(27,28)29)26-32-23(4,5)24(6,7)33-26/h8-14H,15H2,1-7H3,(H,30,31)
InChIKeyXTIKVPBALWRARD-UHFFFAOYSA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide (CID 131747103) is 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is XTIKVPBALWRARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BF3NO3/c1-22(2,3)18-11-8-16(9-12-18)21(31)30-15-17-10-13-19(14-20(17)25(27,28)29)26-32-23(4,5)24(6,7)33-26/h8-14H,15H2,1-7H3,(H,30,31).
What are the key properties of 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 461.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 131747103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).