2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide

C28H24FN5O3 — CID 3206316

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 3206316) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3206316
• Molecular Formula: C28H24FN5O3
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H24FN5O3/c1-19-8-14-22(15-9-19)34(26(35)18-33-25-7-3-2-6-24(25)31-32-33)27(20-10-12-21(29)13-11-20)28(36)30-17-23-5-4-16-37-23/h2-16,27H,17-18H2,1H3,(H,30,36)
• InChIKey: SAOWFHWLIRRYAP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	4.56
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-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide (CID 3206316) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(F)cc2)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?

The InChIKey is SAOWFHWLIRRYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-19-8-14-22(15-9-19)34(26(35)18-33-25-7-3-2-6-24(25)31-32-33)27(20-10-12-21(29)13-11-20)28(36)30-17-23-5-4-16-37-23/h2-16,27H,17-18H2,1H3,(H,30,36).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 497.53 g/mol, XLogP of 4.56, 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-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3206316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).