4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one

C40H40F5N3O5 — CID 147634312

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 147634312) has the molecular formula C40H40F5N3O5 and a molecular weight of 737.77 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 147634312
• Molecular Formula: C40H40F5N3O5
• Molecular Weight: 737.77 g/mol
• Exact Mass: 737.29
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1ccc(-c2nc(-c3cc(C)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
• InChI: InChI=1S/C40H40F5N3O5/c1-25-19-28(21-29(20-25)40(43,44)45)39-47-37(32-12-10-30(50-2)22-34(32)41)38(33-13-11-31(51-3)23-35(33)42)48(39)24-26-6-8-27(9-7-26)36(49)5-4-15-52-17-18-53-16-14-46/h6-13,19-23H,4-5,14-18,24,46H2,1-3H3
• InChIKey: GGIDCVQPILPASJ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.77
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
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 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (CID 147634312) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is COc1ccc(-c2nc(-c3cc(C)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The InChIKey is GGIDCVQPILPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F5N3O5/c1-25-19-28(21-29(20-25)40(43,44)45)39-47-37(32-12-10-30(50-2)22-34(32)41)38(33-13-11-31(51-3)23-35(33)42)48(39)24-26-6-8-27(9-7-26)36(49)5-4-15-52-17-18-53-16-14-46/h6-13,19-23H,4-5,14-18,24,46H2,1-3H3.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 737.77 g/mol, XLogP of 8.51, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 147634312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).