2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide

C33H35F2N3OS — CID 59117388

About 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide

2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide (PubChem CID 59117388) has the molecular formula C33H35F2N3OS and a molecular weight of 559.73 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide
• PubChem CID: 59117388
• Molecular Formula: C33H35F2N3OS
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide
• SMILES: CSCC[C@@H](C)NC(=O)c1cc(/C=C(\Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
• InChI: InChI=1S/C33H35F2N3OS/c1-23(16-17-40-3)37-33(39)32-19-25(5-9-27(32)8-4-24-6-12-29(34)13-7-24)18-28(20-31-21-36-22-38(31)2)26-10-14-30(35)15-11-26/h5-7,9-15,18-19,21-23H,4,8,16-17,20H2,1-3H3,(H,37,39)/b28-18+/t23-/m1/s1
• InChIKey: VSWPOWUNCCLBIE-ZAVGGQCXSA-N
• XLogP: 7.14
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?

The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide (CID 59117388) is 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide.

What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?

The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide is CSCC[C@@H](C)NC(=O)c1cc(/C=C(\Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.

What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?

The InChIKey is VSWPOWUNCCLBIE-ZAVGGQCXSA-N. The full InChI is InChI=1S/C33H35F2N3OS/c1-23(16-17-40-3)37-33(39)32-19-25(5-9-27(32)8-4-24-6-12-29(34)13-7-24)18-28(20-31-21-36-22-38(31)2)26-10-14-30(35)15-11-26/h5-7,9-15,18-19,21-23H,4,8,16-17,20H2,1-3H3,(H,37,39)/b28-18+/t23-/m1/s1.

What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?

2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide has a molecular weight of 559.73 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide is sourced from PubChem (CID 59117388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).