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

C38H37F5N4O5 — CID 122436551

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (PubChem CID 122436551) has the molecular formula C38H37F5N4O5 and a molecular weight of 724.73 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
• PubChem CID: 122436551
• Molecular Formula: C38H37F5N4O5
• Molecular Weight: 724.73 g/mol
• Exact Mass: 724.27
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-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)cc2F)c(F)c1
• InChI: InChI=1S/C38H37F5N4O5/c1-49-28-11-13-30(32(39)21-28)34-35(31-14-12-29(50-2)22-33(31)40)47(36(46-34)25-7-9-27(10-8-25)38(41,42)43)23-24-3-5-26(6-4-24)37(48)45-16-18-52-20-19-51-17-15-44/h3-14,21-22H,15-20,23,44H2,1-2H3,(H,45,48)
• InChIKey: MMMGFPINILPFHP-UHFFFAOYSA-N
• XLogP: 6.97
• 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	724.73
LogP ≤ 5	6.97
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(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (CID 122436551) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-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(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-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)cc2F)c(F)c1.

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

The InChIKey is MMMGFPINILPFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F5N4O5/c1-49-28-11-13-30(32(39)21-28)34-35(31-14-12-29(50-2)22-33(31)40)47(36(46-34)25-7-9-27(10-8-25)38(41,42)43)23-24-3-5-26(6-4-24)37(48)45-16-18-52-20-19-51-17-15-44/h3-14,21-22H,15-20,23,44H2,1-2H3,(H,45,48).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide has a molecular weight of 724.73 g/mol, XLogP of 6.97, 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(2-fluoro-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).