N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

C39H36F8N4O5 — CID 122436587

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436587) has the molecular formula C39H36F8N4O5 and a molecular weight of 792.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
• PubChem CID: 122436587
• Molecular Formula: C39H36F8N4O5
• Molecular Weight: 792.72 g/mol
• Exact Mass: 792.26
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
• InChI: InChI=1S/C39H36F8N4O5/c1-53-26-8-11-29(32(40)20-26)34-35(30-12-9-27(54-2)21-33(30)41)51(36(50-34)28-10-7-25(38(42,43)44)19-31(28)39(45,46)47)22-23-3-5-24(6-4-23)37(52)49-14-16-56-18-17-55-15-13-48/h3-12,19-21H,13-18,22,48H2,1-2H3,(H,49,52)
• InChIKey: JWFBBSKGVWJGNO-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.72
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436587) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The InChIKey is JWFBBSKGVWJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F8N4O5/c1-53-26-8-11-29(32(40)20-26)34-35(30-12-9-27(54-2)21-33(30)41)51(36(50-34)28-10-7-25(38(42,43)44)19-31(28)39(45,46)47)22-23-3-5-24(6-4-23)37(52)49-14-16-56-18-17-55-15-13-48/h3-12,19-21H,13-18,22,48H2,1-2H3,(H,49,52).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 792.72 g/mol, XLogP of 7.99, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).