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

C28H31FN6O2 — CID 43820378

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide (PubChem CID 43820378) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
• PubChem CID: 43820378
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
• SMILES: CCC(C)(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C28H31FN6O2/c1-5-28(2,27(37)30-22-14-16-23(17-15-22)33(3)4)34(18-20-10-12-21(29)13-11-20)26(36)19-35-25-9-7-6-8-24(25)31-32-35/h6-17H,5,18-19H2,1-4H3,(H,30,37)
• InChIKey: ADAJSHFNCMKNMN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.47
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]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide (CID 43820378) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is ADAJSHFNCMKNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-5-28(2,27(37)30-22-14-16-23(17-15-22)33(3)4)34(18-20-10-12-21(29)13-11-20)26(36)19-35-25-9-7-6-8-24(25)31-32-35/h6-17H,5,18-19H2,1-4H3,(H,30,37).

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide has a molecular weight of 502.59 g/mol, XLogP of 4.47, 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]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide is sourced from PubChem (CID 43820378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).