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

C30H33FN6O3 — CID 5005853

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 5005853) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
• PubChem CID: 5005853
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
• SMILES: CCC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C30H33FN6O3/c1-3-30(2,29(39)32-23-12-14-24(15-13-23)35-16-18-40-19-17-35)36(20-22-8-4-5-9-25(22)31)28(38)21-37-27-11-7-6-10-26(27)33-34-37/h4-15H,3,16-21H2,1-2H3,(H,32,39)
• InChIKey: JANLFOUVALKMGW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.24
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]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide (CID 5005853) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide is CCC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is JANLFOUVALKMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-3-30(2,29(39)32-23-12-14-24(15-13-23)35-16-18-40-19-17-35)36(20-22-8-4-5-9-25(22)31)28(38)21-37-27-11-7-6-10-26(27)33-34-37/h4-15H,3,16-21H2,1-2H3,(H,32,39).

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 544.63 g/mol, XLogP of 4.24, 9 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]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 5005853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).