2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide

C31H28F2N6O2 — CID 43820313

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 43820313) has the molecular formula C31H28F2N6O2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 43820313
• Molecular Formula: C31H28F2N6O2
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
• SMILES: CN(C)c1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C31H28F2N6O2/c1-37(2)25-17-15-24(16-18-25)34-31(41)30(21-11-13-23(32)14-12-21)38(19-22-7-3-4-8-26(22)33)29(40)20-39-28-10-6-5-9-27(28)35-36-39/h3-18,30H,19-20H2,1-2H3,(H,34,41)
• InChIKey: DIKAYPBRVSKUFK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.18
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-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide (CID 43820313) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide is CN(C)c1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1.

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

The InChIKey is DIKAYPBRVSKUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O2/c1-37(2)25-17-15-24(16-18-25)34-31(41)30(21-11-13-23(32)14-12-21)38(19-22-7-3-4-8-26(22)33)29(40)20-39-28-10-6-5-9-27(28)35-36-39/h3-18,30H,19-20H2,1-2H3,(H,34,41).

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 554.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 43820313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).