N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide

C30H24FN5O4 — CID 43820634

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide (PubChem CID 43820634) has the molecular formula C30H24FN5O4 and a molecular weight of 537.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
• PubChem CID: 43820634
• Molecular Formula: C30H24FN5O4
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C30H24FN5O4/c31-22-12-10-20(11-13-22)17-35(28(37)18-36-25-9-5-4-8-24(25)33-34-36)29(21-6-2-1-3-7-21)30(38)32-23-14-15-26-27(16-23)40-19-39-26/h1-16,29H,17-19H2,(H,32,38)
• InChIKey: DMKXJQPHALAIKN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide (CID 43820634) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide is O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide?

The InChIKey is DMKXJQPHALAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O4/c31-22-12-10-20(11-13-22)17-35(28(37)18-36-25-9-5-4-8-24(25)33-34-36)29(21-6-2-1-3-7-21)30(38)32-23-14-15-26-27(16-23)40-19-39-26/h1-16,29H,17-19H2,(H,32,38).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide has a molecular weight of 537.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide is sourced from PubChem (CID 43820634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).