N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide

C27H20F6N4O6 — CID 90150743

About N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide

N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide (PubChem CID 90150743) has the molecular formula C27H20F6N4O6 and a molecular weight of 610.47 g/mol. Its IUPAC name is N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide
• PubChem CID: 90150743
• Molecular Formula: C27H20F6N4O6
• Molecular Weight: 610.47 g/mol
• Exact Mass: 610.13
• IUPAC Name: N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide
• SMILES: NC(=O)C(=O)NC(CCOc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)c1cc2cc(C(F)(F)F)ccc2o1
• InChI: InChI=1S/C27H20F6N4O6/c28-26(29,30)15-1-8-22-14(11-15)12-23(43-22)20(36-25(39)24(34)38)9-10-42-18-5-2-16(3-6-18)35-17-4-7-21(37(40)41)19(13-17)27(31,32)33/h1-8,11-13,20,35H,9-10H2,(H2,34,38)(H,36,39)
• InChIKey: YWGDWEYUVWEWSP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.47
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide?

The IUPAC name of N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide (CID 90150743) is N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide.

What is the SMILES notation for N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide?

The canonical SMILES for N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide is NC(=O)C(=O)NC(CCOc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)c1cc2cc(C(F)(F)F)ccc2o1.

What is the InChIKey of N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide?

The InChIKey is YWGDWEYUVWEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N4O6/c28-26(29,30)15-1-8-22-14(11-15)12-23(43-22)20(36-25(39)24(34)38)9-10-42-18-5-2-16(3-6-18)35-17-4-7-21(37(40)41)19(13-17)27(31,32)33/h1-8,11-13,20,35H,9-10H2,(H2,34,38)(H,36,39).

What are the key properties of N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide?

N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide has a molecular weight of 610.47 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide is sourced from PubChem (CID 90150743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).