2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide

C26H28FN5O3 — CID 3198778

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3198778) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 3198778
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1
• InChI: InChI=1S/C26H28FN5O3/c1-5-26(3,4)28-25(34)24(22-14-13-17(2)35-22)32(19-10-8-9-18(27)15-19)23(33)16-31-21-12-7-6-11-20(21)29-30-31/h6-15,24H,5,16H2,1-4H3,(H,28,34)
• InChIKey: IRVFVYDLFYOWPM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.55
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]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide (CID 3198778) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is IRVFVYDLFYOWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-5-26(3,4)28-25(34)24(22-14-13-17(2)35-22)32(19-10-8-9-18(27)15-19)23(33)16-31-21-12-7-6-11-20(21)29-30-31/h6-15,24H,5,16H2,1-4H3,(H,28,34).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 477.54 g/mol, XLogP of 4.55, 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]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3198778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).