5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

C29H23F4N3O4 — CID 71030821

About 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 71030821) has the molecular formula C29H23F4N3O4 and a molecular weight of 553.51 g/mol. Its IUPAC name is 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• PubChem CID: 71030821
• Molecular Formula: C29H23F4N3O4
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.16
• IUPAC Name: 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
• SMILES: CC(=O)Nc1ccc(C#Cc2ccc(OC(F)(F)F)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c2)cc1F
• InChI: InChI=1S/C29H23F4N3O4/c1-17(38)35-26-10-8-19(13-24(26)30)7-6-18-9-11-27(40-29(31,32)33)23(12-18)28(39)36-21(16-37)14-20-15-34-25-5-3-2-4-22(20)25/h2-5,8-13,15,21,34,37H,14,16H2,1H3,(H,35,38)(H,36,39)
• InChIKey: USGZVVBSFCBBBI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (CID 71030821) is 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

What is the SMILES notation for 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The canonical SMILES for 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is CC(=O)Nc1ccc(C#Cc2ccc(OC(F)(F)F)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c2)cc1F.

What is the InChIKey of 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

The InChIKey is USGZVVBSFCBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O4/c1-17(38)35-26-10-8-19(13-24(26)30)7-6-18-9-11-27(40-29(31,32)33)23(12-18)28(39)36-21(16-37)14-20-15-34-25-5-3-2-4-22(20)25/h2-5,8-13,15,21,34,37H,14,16H2,1H3,(H,35,38)(H,36,39).

What are the key properties of 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?

5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 553.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).