N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C29H26F3N3O4 — CID 11353173

About N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 11353173) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 11353173
• Molecular Formula: C29H26F3N3O4
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: COc1ccc(NCCNC(=O)C(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c2ccccc2)cc1
• InChI: InChI=1S/C29H26F3N3O4/c1-38-23-12-10-22(11-13-23)33-16-17-34-28(37)26(19-6-3-2-4-7-19)35-27(36)25-15-14-24(39-25)20-8-5-9-21(18-20)29(30,31)32/h2-15,18,26,33H,16-17H2,1H3,(H,34,37)(H,35,36)
• InChIKey: LFHDXUFAIIBREM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 11353173) is N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is COc1ccc(NCCNC(=O)C(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c2ccccc2)cc1.

What is the InChIKey of N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is LFHDXUFAIIBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-38-23-12-10-22(11-13-23)33-16-17-34-28(37)26(19-6-3-2-4-7-19)35-27(36)25-15-14-24(39-25)20-8-5-9-21(18-20)29(30,31)32/h2-15,18,26,33H,16-17H2,1H3,(H,34,37)(H,35,36).

What are the key properties of N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?

N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 11353173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).