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

C33H34FN3O2S — CID 70157303

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

2-[2-(4-fluorophenyl)ethyl]-5-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide (PubChem CID 70157303) has the molecular formula C33H34FN3O2S and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-(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-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
• PubChem CID: 70157303
• Molecular Formula: C33H34FN3O2S
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[2-(4-fluorophenyl)ethyl]-5-(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=CCn2ccnc2)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C33H34FN3O2S/c1-40-21-17-31(32(38)23-26-6-3-2-4-7-26)36-33(39)30-22-27(8-5-19-37-20-18-35-24-37)10-14-28(30)13-9-25-11-15-29(34)16-12-25/h2-8,10-12,14-16,18,20,22,24,31H,9,13,17,19,21,23H2,1H3,(H,36,39)/t31-/m0/s1
• InChIKey: CVFQPFGGJWKVEI-HKBQPEDESA-N
• XLogP: 6.18
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-(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-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide (CID 70157303) is 2-[2-(4-fluorophenyl)ethyl]-5-(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-(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-(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=CCn2ccnc2)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccc1.

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

The InChIKey is CVFQPFGGJWKVEI-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34FN3O2S/c1-40-21-17-31(32(38)23-26-6-3-2-4-7-26)36-33(39)30-22-27(8-5-19-37-20-18-35-24-37)10-14-28(30)13-9-25-11-15-29(34)16-12-25/h2-8,10-12,14-16,18,20,22,24,31H,9,13,17,19,21,23H2,1H3,(H,36,39)/t31-/m0/s1.

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

2-[2-(4-fluorophenyl)ethyl]-5-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide has a molecular weight of 555.72 g/mol, XLogP of 6.18, 14 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-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide is sourced from PubChem (CID 70157303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).