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

C27H22Cl2F3N3O3S — CID 87131691

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

4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 87131691) has the molecular formula C27H22Cl2F3N3O3S and a molecular weight of 596.46 g/mol. Its IUPAC name is 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide
• PubChem CID: 87131691
• Molecular Formula: C27H22Cl2F3N3O3S
• Molecular Weight: 596.46 g/mol
• Exact Mass: 595.07
• IUPAC Name: 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide
• SMILES: COc1cc(-n2c(C(C)(C)c3ccc(Cl)c(Cl)c3)cnc2SCc2c(F)cc(C(=O)NO)cc2F)ccc1F
• InChI: InChI=1S/C27H22Cl2F3N3O3S/c1-27(2,15-4-6-18(28)19(29)10-15)24-12-33-26(35(24)16-5-7-20(30)23(11-16)38-3)39-13-17-21(31)8-14(9-22(17)32)25(36)34-37/h4-12,37H,13H2,1-3H3,(H,34,36)
• InChIKey: XVFRXYVMYCYHKD-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.46
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide?

The IUPAC name of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide (CID 87131691) is 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide?

The canonical SMILES for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide is COc1cc(-n2c(C(C)(C)c3ccc(Cl)c(Cl)c3)cnc2SCc2c(F)cc(C(=O)NO)cc2F)ccc1F.

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

The InChIKey is XVFRXYVMYCYHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O3S/c1-27(2,15-4-6-18(28)19(29)10-15)24-12-33-26(35(24)16-5-7-20(30)23(11-16)38-3)39-13-17-21(31)8-14(9-22(17)32)25(36)34-37/h4-12,37H,13H2,1-3H3,(H,34,36).

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

4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 596.46 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 87131691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).