3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one

C28H32F4N2O6S — CID 165092417

About 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one

3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one (PubChem CID 165092417) has the molecular formula C28H32F4N2O6S and a molecular weight of 600.63 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
• PubChem CID: 165092417
• Molecular Formula: C28H32F4N2O6S
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.19
• IUPAC Name: 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
• SMILES: CC(n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
• InChI: InChI=1S/C28H32F4N2O6S/c1-17(26(2,3)37)33-22-14-18(23(35)16-27(4)10-12-41(38,39)13-11-27)8-9-21(22)34(25(33)36)19-6-5-7-20(15-19)40-28(31,32)24(29)30/h5-9,14-15,17,24,37H,10-13,16H2,1-4H3
• InChIKey: WYARARRTIJLISI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 107.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one?

The IUPAC name of 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one (CID 165092417) is 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one.

What is the SMILES notation for 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one?

The canonical SMILES for 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one is CC(n1c(=O)n(-c2cccc(OC(F)(F)C(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O.

What is the InChIKey of 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one?

The InChIKey is WYARARRTIJLISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N2O6S/c1-17(26(2,3)37)33-22-14-18(23(35)16-27(4)10-12-41(38,39)13-11-27)8-9-21(22)34(25(33)36)19-6-5-7-20(15-19)40-28(31,32)24(29)30/h5-9,14-15,17,24,37H,10-13,16H2,1-4H3.

What are the key properties of 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one?

3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one has a molecular weight of 600.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one is sourced from PubChem (CID 165092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).