1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone

C26H21BrF4N2O2 — CID 177313747

About 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone

1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 177313747) has the molecular formula C26H21BrF4N2O2 and a molecular weight of 549.36 g/mol. Its IUPAC name is 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
• PubChem CID: 177313747
• Molecular Formula: C26H21BrF4N2O2
• Molecular Weight: 549.36 g/mol
• Exact Mass: 548.07
• IUPAC Name: 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
• SMILES: COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1C(=O)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H21BrF4N2O2/c1-35-24-8-6-17(27)11-15(24)5-7-18-19(3-2-4-20(18)28)26-32-9-10-33(26)25(34)13-16-12-22(30)23(31)14-21(16)29/h2-4,6,8,11-12,14H,5,7,9-10,13H2,1H3
• InChIKey: XIZJVQZOCASPGP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.36
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?

The IUPAC name of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone (CID 177313747) is 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone.

What is the SMILES notation for 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?

The canonical SMILES for 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1C(=O)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?

The InChIKey is XIZJVQZOCASPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF4N2O2/c1-35-24-8-6-17(27)11-15(24)5-7-18-19(3-2-4-20(18)28)26-32-9-10-33(26)25(34)13-16-12-22(30)23(31)14-21(16)29/h2-4,6,8,11-12,14H,5,7,9-10,13H2,1H3.

What are the key properties of 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone?

1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 549.36 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 177313747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).