2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide

C35H36FN3O5 — CID 43821479

About 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43821479) has the molecular formula C35H36FN3O5 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43821479
• Molecular Formula: C35H36FN3O5
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.26
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C35H36FN3O5/c1-42-31-17-10-27(23-32(31)43-2)34(35(41)37-29-13-15-30(16-14-29)38-18-20-44-21-19-38)39(24-26-8-11-28(36)12-9-26)33(40)22-25-6-4-3-5-7-25/h3-17,23,34H,18-22,24H2,1-2H3,(H,37,41)
• InChIKey: CBPHRNIDIAHZOC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43821479) is 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is CBPHRNIDIAHZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O5/c1-42-31-17-10-27(23-32(31)43-2)34(35(41)37-29-13-15-30(16-14-29)38-18-20-44-21-19-38)39(24-26-8-11-28(36)12-9-26)33(40)22-25-6-4-3-5-7-25/h3-17,23,34H,18-22,24H2,1-2H3,(H,37,41).

What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?

2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 597.69 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43821479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).