2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide

C28H28FN5O3 — CID 3197742

About 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide (PubChem CID 3197742) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 3197742
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
• SMILES: O=C(NCc1ccccc1)C(c1ccccc1F)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C28H28FN5O3/c29-23-13-5-4-12-22(23)27(28(36)30-17-20-9-2-1-3-10-20)33(18-21-11-8-16-37-21)26(35)19-34-25-15-7-6-14-24(25)31-32-34/h1-7,9-10,12-15,21,27H,8,11,16-19H2,(H,30,36)
• InChIKey: OBMXUUXZMASPIB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 89.35 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	501.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide (CID 3197742) is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide is O=C(NCc1ccccc1)C(c1ccccc1F)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

The InChIKey is OBMXUUXZMASPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-23-13-5-4-12-22(23)27(28(36)30-17-20-9-2-1-3-10-20)33(18-21-11-8-16-37-21)26(35)19-34-25-15-7-6-14-24(25)31-32-34/h1-7,9-10,12-15,21,27H,8,11,16-19H2,(H,30,36).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide has a molecular weight of 501.56 g/mol, XLogP of 3.64, 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]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3197742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).