2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide

C35H29ClF3N3O5S — CID 91969939

About 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide

2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91969939) has the molecular formula C35H29ClF3N3O5S and a molecular weight of 696.15 g/mol. Its IUPAC name is 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 91969939
• Molecular Formula: C35H29ClF3N3O5S
• Molecular Weight: 696.15 g/mol
• Exact Mass: 695.15
• IUPAC Name: 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
• SMILES: COc1cc(C=C2N=C(SCC(=O)Nc3ccccc3OC(F)(F)F)N(c3ccccc3)C2=O)ccc1COc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C35H29ClF3N3O5S/c1-21-15-26(16-22(2)32(21)36)46-19-24-14-13-23(18-30(24)45-3)17-28-33(44)42(25-9-5-4-6-10-25)34(41-28)48-20-31(43)40-27-11-7-8-12-29(27)47-35(37,38)39/h4-18H,19-20H2,1-3H3,(H,40,43)
• InChIKey: JZAQYTOKKMBETN-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.15
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 91969939) is 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide is COc1cc(C=C2N=C(SCC(=O)Nc3ccccc3OC(F)(F)F)N(c3ccccc3)C2=O)ccc1COc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is JZAQYTOKKMBETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF3N3O5S/c1-21-15-26(16-22(2)32(21)36)46-19-24-14-13-23(18-30(24)45-3)17-28-33(44)42(25-9-5-4-6-10-25)34(41-28)48-20-31(43)40-27-11-7-8-12-29(27)47-35(37,38)39/h4-18H,19-20H2,1-3H3,(H,40,43).

What are the key properties of 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 696.15 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91969939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).