2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

C29H30FN5O3 — CID 3196293

About 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196293) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 3196293
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1
• InChI: InChI=1S/C29H30FN5O3/c1-5-29(3,4)31-28(38)27(20-13-15-22(30)16-14-20)35(23-10-8-9-21(17-23)19(2)36)26(37)18-34-25-12-7-6-11-24(25)32-33-34/h6-17,27H,5,18H2,1-4H3,(H,31,38)
• InChIKey: PGNFPABWMFTUGP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196293) is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1.

What is the InChIKey of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is PGNFPABWMFTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-5-29(3,4)31-28(38)27(20-13-15-22(30)16-14-20)35(23-10-8-9-21(17-23)19(2)36)26(37)18-34-25-12-7-6-11-24(25)32-33-34/h6-17,27H,5,18H2,1-4H3,(H,31,38).

What are the key properties of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 515.59 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).