3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide

C49H50F2N2O7 — CID 167684642

About 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide

3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide (PubChem CID 167684642) has the molecular formula C49H50F2N2O7 and a molecular weight of 816.94 g/mol. Its IUPAC name is 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
• PubChem CID: 167684642
• Molecular Formula: C49H50F2N2O7
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.36
• IUPAC Name: 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
• SMILES: CC(=O)CCC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.O=C(O)CCC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1
• InChI: InChI=1S/C25H26FNO3.C24H24FNO4/c1-19(28)12-13-25(14-16-30-17-15-25)18-27-24(29)22-10-7-20(8-11-22)6-9-21-4-2-3-5-23(21)26;25-21-4-2-1-3-19(21)8-5-18-6-9-20(10-7-18)23(29)26-17-24(12-11-22(27)28)13-15-30-16-14-24/h2-5,7-8,10-11H,12-18H2,1H3,(H,27,29);1-4,6-7,9-10H,11-17H2,(H,26,29)(H,27,28)
• InChIKey: WAQKGWYBVYPQBL-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide?

The IUPAC name of 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide (CID 167684642) is 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide.

What is the SMILES notation for 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide?

The canonical SMILES for 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide is CC(=O)CCC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.O=C(O)CCC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.

What is the InChIKey of 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide?

The InChIKey is WAQKGWYBVYPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3.C24H24FNO4/c1-19(28)12-13-25(14-16-30-17-15-25)18-27-24(29)22-10-7-20(8-11-22)6-9-21-4-2-3-5-23(21)26;25-21-4-2-1-3-19(21)8-5-18-6-9-20(10-7-18)23(29)26-17-24(12-11-22(27)28)13-15-30-16-14-24/h2-5,7-8,10-11H,12-18H2,1H3,(H,27,29);1-4,6-7,9-10H,11-17H2,(H,26,29)(H,27,28).

What are the key properties of 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide?

3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide has a molecular weight of 816.94 g/mol, XLogP of 7.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 167684642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).