2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid

C28H25F6N3O4 — CID 44530236

About 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44530236) has the molecular formula C28H25F6N3O4 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44530236
• Molecular Formula: C28H25F6N3O4
• Molecular Weight: 581.51 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc(F)c(F)c3)C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24F3N3O2.C2HF3O2/c1-34-21-11-4-18(5-12-21)16-26(19-7-9-20(27)10-8-19)24(33)32(25(30)31-26)14-2-3-17-6-13-22(28)23(29)15-17;3-2(4,5)1(6)7/h4-13,15H,2-3,14,16H2,1H3,(H2,30,31);(H,6,7)
• InChIKey: WFFYIHQMWZLLJZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 105.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid (CID 44530236) is 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid is COc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc(F)c(F)c3)C2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is WFFYIHQMWZLLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2.C2HF3O2/c1-34-21-11-4-18(5-12-21)16-26(19-7-9-20(27)10-8-19)24(33)32(25(30)31-26)14-2-3-17-6-13-22(28)23(29)15-17;3-2(4,5)1(6)7/h4-13,15H,2-3,14,16H2,1H3,(H2,30,31);(H,6,7).

What are the key properties of 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 581.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-(3,4-difluorophenyl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).