2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide

C28H30FN5O3 — CID 3195443

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide (PubChem CID 3195443) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 3195443
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
• SMILES: CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccccc2F)cc1
• InChI: InChI=1S/C28H30FN5O3/c1-5-37-20-16-14-19(15-17-20)34(25(35)18-33-24-13-9-8-12-23(24)31-32-33)26(27(36)30-28(2,3)4)21-10-6-7-11-22(21)29/h6-17,26H,5,18H2,1-4H3,(H,30,36)
• InChIKey: NUXLBMYAKHKOEL-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.66
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-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide (CID 3195443) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccccc2F)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?

The InChIKey is NUXLBMYAKHKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-5-37-20-16-14-19(15-17-20)34(25(35)18-33-24-13-9-8-12-23(24)31-32-33)26(27(36)30-28(2,3)4)21-10-6-7-11-22(21)29/h6-17,26H,5,18H2,1-4H3,(H,30,36).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.66, 8 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-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3195443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).