6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one

C26H28BrF4N3O3S — CID 167266213

About 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one

6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 167266213) has the molecular formula C26H28BrF4N3O3S and a molecular weight of 618.49 g/mol. Its IUPAC name is 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one
• PubChem CID: 167266213
• Molecular Formula: C26H28BrF4N3O3S
• Molecular Weight: 618.49 g/mol
• Exact Mass: 617.10
• IUPAC Name: 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one
• SMILES: COc1ccc(F)cc1C(c1ncc(C(F)(F)F)n1COCCS(C)(C)C)N1Cc2ccc(Br)cc2C1=O
• InChI: InChI=1S/C26H28BrF4N3O3S/c1-36-21-8-7-18(28)12-20(21)23(33-14-16-5-6-17(27)11-19(16)25(33)35)24-32-13-22(26(29,30)31)34(24)15-37-9-10-38(2,3)4/h5-8,11-13,23H,9-10,14-15H2,1-4H3
• InChIKey: UXQLHHZODWCHEA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one?

The IUPAC name of 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one (CID 167266213) is 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one is COc1ccc(F)cc1C(c1ncc(C(F)(F)F)n1COCCS(C)(C)C)N1Cc2ccc(Br)cc2C1=O.

What is the InChIKey of 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one?

The InChIKey is UXQLHHZODWCHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrF4N3O3S/c1-36-21-8-7-18(28)12-20(21)23(33-14-16-5-6-17(27)11-19(16)25(33)35)24-32-13-22(26(29,30)31)34(24)15-37-9-10-38(2,3)4/h5-8,11-13,23H,9-10,14-15H2,1-4H3.

What are the key properties of 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one?

6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 618.49 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 167266213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).