2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide

C36H38FN3O3 — CID 43821473

About 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide

2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 43821473) has the molecular formula C36H38FN3O3 and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 43821473
• Molecular Formula: C36H38FN3O3
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.29
• IUPAC Name: 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C36H38FN3O3/c1-26(2)29-10-12-30(13-11-29)35(36(42)38-32-16-18-33(19-17-32)39-20-22-43-23-21-39)40(25-28-8-14-31(37)15-9-28)34(41)24-27-6-4-3-5-7-27/h3-19,26,35H,20-25H2,1-2H3,(H,38,42)
• InChIKey: QJECFMADAXOKLO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide (CID 43821473) is 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is QJECFMADAXOKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O3/c1-26(2)29-10-12-30(13-11-29)35(36(42)38-32-16-18-33(19-17-32)39-20-22-43-23-21-39)40(25-28-8-14-31(37)15-9-28)34(41)24-27-6-4-3-5-7-27/h3-19,26,35H,20-25H2,1-2H3,(H,38,42).

What are the key properties of 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 579.72 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 43821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).