ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate

C28H28BrClF3N3O7 — CID 139468202

About ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate

ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate (PubChem CID 139468202) has the molecular formula C28H28BrClF3N3O7 and a molecular weight of 690.90 g/mol. Its IUPAC name is ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate
• PubChem CID: 139468202
• Molecular Formula: C28H28BrClF3N3O7
• Molecular Weight: 690.90 g/mol
• Exact Mass: 689.08
• IUPAC Name: ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate
• SMILES: CCOC(=O)CN(CC1COC(C)(C)O1)C(=O)c1c(Br)nc(Oc2cccc(OC(F)(F)F)c2)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H28BrClF3N3O7/c1-4-39-22(37)15-35(14-21-16-40-27(2,3)42-21)25(38)23-24(29)34-26(36(23)13-17-8-10-18(30)11-9-17)41-19-6-5-7-20(12-19)43-28(31,32)33/h5-12,21H,4,13-16H2,1-3H3
• InChIKey: QPRWCDGWNLFSQW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 101.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.90
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate?

The IUPAC name of ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate (CID 139468202) is ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate?

The canonical SMILES for ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate is CCOC(=O)CN(CC1COC(C)(C)O1)C(=O)c1c(Br)nc(Oc2cccc(OC(F)(F)F)c2)n1Cc1ccc(Cl)cc1.

What is the InChIKey of ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate?

The InChIKey is QPRWCDGWNLFSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClF3N3O7/c1-4-39-22(37)15-35(14-21-16-40-27(2,3)42-21)25(38)23-24(29)34-26(36(23)13-17-8-10-18(30)11-9-17)41-19-6-5-7-20(12-19)43-28(31,32)33/h5-12,21H,4,13-16H2,1-3H3.

What are the key properties of ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate?

ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate has a molecular weight of 690.90 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate is sourced from PubChem (CID 139468202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).