2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide

C36H37FN6O3 — CID 43820731

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 43820731) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 43820731
• Molecular Formula: C36H37FN6O3
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.29
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]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)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C36H37FN6O3/c1-25(2)27-9-11-28(12-10-27)35(36(45)38-30-15-17-31(18-16-30)41-19-21-46-22-20-41)42(23-26-7-13-29(37)14-8-26)34(44)24-43-33-6-4-3-5-32(33)39-40-43/h3-18,25,35H,19-24H2,1-2H3,(H,38,45)
• InChIKey: LGHUJRVCPVKIEW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide (CID 43820731) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]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)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is LGHUJRVCPVKIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-25(2)27-9-11-28(12-10-27)35(36(45)38-30-15-17-31(18-16-30)41-19-21-46-22-20-41)42(23-26-7-13-29(37)14-8-26)34(44)24-43-33-6-4-3-5-32(33)39-40-43/h3-18,25,35H,19-24H2,1-2H3,(H,38,45).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 620.73 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 43820731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).