4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide

C26H20Cl2F3N3O2S — CID 87131643

About 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide

4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 87131643) has the molecular formula C26H20Cl2F3N3O2S and a molecular weight of 566.43 g/mol. Its IUPAC name is 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide
• PubChem CID: 87131643
• Molecular Formula: C26H20Cl2F3N3O2S
• Molecular Weight: 566.43 g/mol
• Exact Mass: 565.06
• IUPAC Name: 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide
• SMILES: CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2c(F)cc(C(=O)NO)cc2F)n1-c1ccc(F)cc1
• InChI: InChI=1S/C26H20Cl2F3N3O2S/c1-26(2,15-3-8-19(27)20(28)11-15)23-12-32-25(34(23)17-6-4-16(29)5-7-17)37-13-18-21(30)9-14(10-22(18)31)24(35)33-36/h3-12,36H,13H2,1-2H3,(H,33,35)
• InChIKey: HQDKJYHIAQPBLV-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.43
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide?

The IUPAC name of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide (CID 87131643) is 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide.

What is the SMILES notation for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide?

The canonical SMILES for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide is CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2c(F)cc(C(=O)NO)cc2F)n1-c1ccc(F)cc1.

What is the InChIKey of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide?

The InChIKey is HQDKJYHIAQPBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O2S/c1-26(2,15-3-8-19(27)20(28)11-15)23-12-32-25(34(23)17-6-4-16(29)5-7-17)37-13-18-21(30)9-14(10-22(18)31)24(35)33-36/h3-12,36H,13H2,1-2H3,(H,33,35).

What are the key properties of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide?

4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 566.43 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 87131643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).