benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate

C23H26BF3N2O4 — CID 170813219

About benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate

benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate (PubChem CID 170813219) has the molecular formula C23H26BF3N2O4 and a molecular weight of 462.28 g/mol. Its IUPAC name is benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
• PubChem CID: 170813219
• Molecular Formula: C23H26BF3N2O4
• Molecular Weight: 462.28 g/mol
• Exact Mass: 462.19
• IUPAC Name: benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ncccc2C(F)(F)F)CNC(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C23H26BF3N2O4/c1-21(2)22(3,4)33-24(32-21)17(13-19-18(23(25,26)27)11-8-12-28-19)14-29-20(30)31-15-16-9-6-5-7-10-16/h5-13H,14-15H2,1-4H3,(H,29,30)
• InChIKey: SNTGVYLVUCYISF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.28
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate (CID 170813219) is benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ncccc2C(F)(F)F)CNC(=O)OCc2ccccc2)OC1(C)C.

What is the InChIKey of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate?

The InChIKey is SNTGVYLVUCYISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BF3N2O4/c1-21(2)22(3,4)33-24(32-21)17(13-19-18(23(25,26)27)11-8-12-28-19)14-29-20(30)31-15-16-9-6-5-7-10-16/h5-13H,14-15H2,1-4H3,(H,29,30).

What are the key properties of benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate?

benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate has a molecular weight of 462.28 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170813219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).