2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide

C30H26FN5O3 — CID 3197065

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide (PubChem CID 3197065) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
• PubChem CID: 3197065
• Molecular Formula: C30H26FN5O3
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccc(F)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H26FN5O3/c1-39-25-17-15-24(16-18-25)36(28(37)20-35-27-10-6-5-9-26(27)33-34-35)29(22-7-3-2-4-8-22)30(38)32-19-21-11-13-23(31)14-12-21/h2-18,29H,19-20H2,1H3,(H,32,38)
• InChIKey: LFEZPZMFFCMSDD-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide (CID 3197065) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccc(F)cc2)c2ccccc2)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?

The InChIKey is LFEZPZMFFCMSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3/c1-39-25-17-15-24(16-18-25)36(28(37)20-35-27-10-6-5-9-26(27)33-34-35)29(22-7-3-2-4-8-22)30(38)32-19-21-11-13-23(31)14-12-21/h2-18,29H,19-20H2,1H3,(H,32,38).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide has a molecular weight of 523.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 3197065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).