2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide

C29H21F4NO4 — CID 11983466

About 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide

2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide (PubChem CID 11983466) has the molecular formula C29H21F4NO4 and a molecular weight of 523.48 g/mol. Its IUPAC name is 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide.

Molecular Properties

• Compound Name: 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide
• PubChem CID: 11983466
• Molecular Formula: C29H21F4NO4
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide
• SMILES: O=C1OCc2cc(NC(=O)C(O)(C#Cc3ccccc3)CC3(c4cc(C(F)(F)F)ccc4F)CC3)ccc21
• InChI: InChI=1S/C29H21F4NO4/c30-24-9-6-20(29(31,32)33)15-23(24)27(12-13-27)17-28(37,11-10-18-4-2-1-3-5-18)26(36)34-21-7-8-22-19(14-21)16-38-25(22)35/h1-9,14-15,37H,12-13,16-17H2,(H,34,36)
• InChIKey: UMQUGGIDFGVKGE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide?

The IUPAC name of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide (CID 11983466) is 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide.

What is the SMILES notation for 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide?

The canonical SMILES for 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide is O=C1OCc2cc(NC(=O)C(O)(C#Cc3ccccc3)CC3(c4cc(C(F)(F)F)ccc4F)CC3)ccc21.

What is the InChIKey of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide?

The InChIKey is UMQUGGIDFGVKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4NO4/c30-24-9-6-20(29(31,32)33)15-23(24)27(12-13-27)17-28(37,11-10-18-4-2-1-3-5-18)26(36)34-21-7-8-22-19(14-21)16-38-25(22)35/h1-9,14-15,37H,12-13,16-17H2,(H,34,36).

What are the key properties of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide?

2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide has a molecular weight of 523.48 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide is sourced from PubChem (CID 11983466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).