N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide

C26H22F3N3O5 — CID 68733776

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 68733776) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 68733776
• Molecular Formula: C26H22F3N3O5
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3ccc(COC(F)(F)F)cc3o2)cc1
• InChI: InChI=1S/C26H22F3N3O5/c27-26(28,29)36-15-16-5-6-18-14-23(37-22(18)13-16)25(34)31-11-12-35-19-9-7-17(8-10-19)24(33)32-21-4-2-1-3-20(21)30/h1-10,13-14H,11-12,15,30H2,(H,31,34)(H,32,33)
• InChIKey: LJMMKSMNXUOYMR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 115.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide (CID 68733776) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3ccc(COC(F)(F)F)cc3o2)cc1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide?

The InChIKey is LJMMKSMNXUOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c27-26(28,29)36-15-16-5-6-18-14-23(37-22(18)13-16)25(34)31-11-12-35-19-9-7-17(8-10-19)24(33)32-21-4-2-1-3-20(21)30/h1-10,13-14H,11-12,15,30H2,(H,31,34)(H,32,33).

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 513.47 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-(trifluoromethoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68733776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).