2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide

C39H37F2N3O2S — CID 139906012

About 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide

2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide (PubChem CID 139906012) has the molecular formula C39H37F2N3O2S and a molecular weight of 649.81 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
• PubChem CID: 139906012
• Molecular Formula: C39H37F2N3O2S
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.26
• IUPAC Name: 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
• SMILES: CSCC[C@H](NC(=O)c1cc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C39H37F2N3O2S/c1-47-22-19-37(38(45)25-29-5-3-2-4-6-29)43-39(46)36-24-30(8-12-32(36)11-7-28-9-15-34(40)16-10-28)23-33(26-44-21-20-42-27-44)31-13-17-35(41)18-14-31/h2-6,8-10,12-18,20-21,23-24,27,37H,7,11,19,22,25-26H2,1H3,(H,43,46)/b33-23-/t37-/m0/s1
• InChIKey: QZOORXKQFYKYQR-GNNKUNRTSA-N
• XLogP: 7.85
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide?

The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide (CID 139906012) is 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide.

What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide?

The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide is CSCC[C@H](NC(=O)c1cc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccc1.

What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide?

The InChIKey is QZOORXKQFYKYQR-GNNKUNRTSA-N. The full InChI is InChI=1S/C39H37F2N3O2S/c1-47-22-19-37(38(45)25-29-5-3-2-4-6-29)43-39(46)36-24-30(8-12-32(36)11-7-28-9-15-34(40)16-10-28)23-33(26-44-21-20-42-27-44)31-13-17-35(41)18-14-31/h2-6,8-10,12-18,20-21,23-24,27,37H,7,11,19,22,25-26H2,1H3,(H,43,46)/b33-23-/t37-/m0/s1.

What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide?

2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide has a molecular weight of 649.81 g/mol, XLogP of 7.85, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide is sourced from PubChem (CID 139906012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).