2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid

C29H27F4N3O6 — CID 44530232

About 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44530232) has the molecular formula C29H27F4N3O6 and a molecular weight of 589.54 g/mol. Its IUPAC name is 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44530232
• Molecular Formula: C29H27F4N3O6
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.18
• IUPAC Name: 2-amino-3-[3-(1,3-benzodioxol-5-yl)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(CCCc3ccc4c(c3)OCO4)C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26FN3O4.C2HF3O2/c1-33-22-11-4-19(5-12-22)16-27(20-7-9-21(28)10-8-20)25(32)31(26(29)30-27)14-2-3-18-6-13-23-24(15-18)35-17-34-23;3-2(4,5)1(6)7/h4-13,15H,2-3,14,16-17H2,1H3,(H2,29,30);(H,6,7)
• InChIKey: WBEZYAAVZLYRNN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 123.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid (CID 44530232) is 2-amino-3-[3-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-3-[3-(1,3-benzodioxol-5-yl)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(CCCc3ccc4c(c3)OCO4)C2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is WBEZYAAVZLYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4.C2HF3O2/c1-33-22-11-4-19(5-12-22)16-27(20-7-9-21(28)10-8-20)25(32)31(26(29)30-27)14-2-3-18-6-13-23-24(15-18)35-17-34-23;3-2(4,5)1(6)7/h4-13,15H,2-3,14,16-17H2,1H3,(H2,29,30);(H,6,7).

What are the key properties of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid?

2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 589.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).