5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C33H42FN5O3Si — CID 172628547

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 172628547) has the molecular formula C33H42FN5O3Si and a molecular weight of 603.82 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
• PubChem CID: 172628547
• Molecular Formula: C33H42FN5O3Si
• Molecular Weight: 603.82 g/mol
• Exact Mass: 603.30
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2nc(C3=CC4(C)C=CC(CF)(C3)O4)ccc2NC(=O)c2ncc(C#N)n2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C33H42FN5O3Si/c1-31(2)11-9-23(10-12-31)28-27(8-7-26(37-28)24-17-32(3)13-14-33(18-24,21-34)42-32)38-30(40)29-36-20-25(19-35)39(29)22-41-15-16-43(4,5)6/h7-9,13-14,17,20H,10-12,15-16,18,21-22H2,1-6H3,(H,38,40)
• InChIKey: NCNUXDVNTOQFHT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.82
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 172628547) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3=CC4(C)C=CC(CF)(C3)O4)ccc2NC(=O)c2ncc(C#N)n2COCC[Si](C)(C)C)CC1.

What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

The InChIKey is NCNUXDVNTOQFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O3Si/c1-31(2)11-9-23(10-12-31)28-27(8-7-26(37-28)24-17-32(3)13-14-33(18-24,21-34)42-32)38-30(40)29-36-20-25(19-35)39(29)22-41-15-16-43(4,5)6/h7-9,13-14,17,20H,10-12,15-16,18,21-22H2,1-6H3,(H,38,40).

What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 603.82 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 172628547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).