N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide

C40H43F3N4O5 — CID 122436552

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (PubChem CID 122436552) has the molecular formula C40H43F3N4O5 and a molecular weight of 716.80 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
• PubChem CID: 122436552
• Molecular Formula: C40H43F3N4O5
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)c(C)c2)cc1C
• InChI: InChI=1S/C40H43F3N4O5/c1-26-23-31(11-15-34(26)49-3)36-37(32-12-16-35(50-4)27(2)24-32)47(38(46-36)29-9-13-33(14-10-29)40(41,42)43)25-28-5-7-30(8-6-28)39(48)45-18-20-52-22-21-51-19-17-44/h5-16,23-24H,17-22,25,44H2,1-4H3,(H,45,48)
• InChIKey: JKHIYDLGUVJAGL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	7.31
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-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (CID 122436552) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)c(C)c2)cc1C.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?

The InChIKey is JKHIYDLGUVJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N4O5/c1-26-23-31(11-15-34(26)49-3)36-37(32-12-16-35(50-4)27(2)24-32)47(38(46-36)29-9-13-33(14-10-29)40(41,42)43)25-28-5-7-30(8-6-28)39(48)45-18-20-52-22-21-51-19-17-44/h5-16,23-24H,17-22,25,44H2,1-4H3,(H,45,48).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide has a molecular weight of 716.80 g/mol, XLogP of 7.31, 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-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).