2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide

C32H33F2N3O2S — CID 154122611

About 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide

2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide (PubChem CID 154122611) has the molecular formula C32H33F2N3O2S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
• PubChem CID: 154122611
• Molecular Formula: C32H33F2N3O2S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
• SMILES: CSCC[C@@H](CO)NC(=O)c1cc(C=C(Cn2ccnc2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
• InChI: InChI=1S/C32H33F2N3O2S/c1-40-17-14-30(21-38)36-32(39)31-19-24(3-7-26(31)6-2-23-4-10-28(33)11-5-23)18-27(20-37-16-15-35-22-37)25-8-12-29(34)13-9-25/h3-5,7-13,15-16,18-19,22,30,38H,2,6,14,17,20-21H2,1H3,(H,36,39)/t30-/m0/s1
• InChIKey: MZUQKWZBJKJPIB-PMERELPUSA-N
• XLogP: 6.03
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
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-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide?

The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide (CID 154122611) is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide.

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

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

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

The InChIKey is MZUQKWZBJKJPIB-PMERELPUSA-N. The full InChI is InChI=1S/C32H33F2N3O2S/c1-40-17-14-30(21-38)36-32(39)31-19-24(3-7-26(31)6-2-23-4-10-28(33)11-5-23)18-27(20-37-16-15-35-22-37)25-8-12-29(34)13-9-25/h3-5,7-13,15-16,18-19,22,30,38H,2,6,14,17,20-21H2,1H3,(H,36,39)/t30-/m0/s1.

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

2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide has a molecular weight of 561.70 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide is sourced from PubChem (CID 154122611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).