N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C26H35BrN4O3Si — CID 58754814

About N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 58754814) has the molecular formula C26H35BrN4O3Si and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
• PubChem CID: 58754814
• Molecular Formula: C26H35BrN4O3Si
• Molecular Weight: 559.58 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
• SMILES: CC(C)(O)c1c(C#N)nc(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C26H35BrN4O3Si/c1-26(2,33)23-22(16-28)29-24(31(23)17-34-13-14-35(3,4)5)25(32)30-21-12-11-19(27)15-20(21)18-9-7-6-8-10-18/h9,11-12,15,33H,6-8,10,13-14,17H2,1-5H3,(H,30,32)
• InChIKey: UHHLCRIQQMBRHM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

The IUPAC name of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 58754814) is N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

What is the SMILES notation for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

The canonical SMILES for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CC(C)(O)c1c(C#N)nc(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)n1COCC[Si](C)(C)C.

What is the InChIKey of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

The InChIKey is UHHLCRIQQMBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN4O3Si/c1-26(2,33)23-22(16-28)29-24(31(23)17-34-13-14-35(3,4)5)25(32)30-21-12-11-19(27)15-20(21)18-9-7-6-8-10-18/h9,11-12,15,33H,6-8,10,13-14,17H2,1-5H3,(H,30,32).

What are the key properties of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 58754814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).