2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole

C25H21F5N4O3S — CID 166928442

About 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole

2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 166928442) has the molecular formula C25H21F5N4O3S and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

• Compound Name: 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
• PubChem CID: 166928442
• Molecular Formula: C25H21F5N4O3S
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
• SMILES: CCS(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2cccc(C3(F)CC3)c2)n1C
• InChI: InChI=1S/C25H21F5N4O3S/c1-4-38(35)22-19(32-20(34(22)3)13-6-5-7-14(10-13)23(26)8-9-23)21-31-15-11-17-18(12-16(15)33(21)2)37-25(29,30)24(27,28)36-17/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: RDLQTYDQMNQNNM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 71.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?

The IUPAC name of 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole (CID 166928442) is 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole.

What is the SMILES notation for 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?

The canonical SMILES for 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole is CCS(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2cccc(C3(F)CC3)c2)n1C.

What is the InChIKey of 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?

The InChIKey is RDLQTYDQMNQNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O3S/c1-4-38(35)22-19(32-20(34(22)3)13-6-5-7-14(10-13)23(26)8-9-23)21-31-15-11-17-18(12-16(15)33(21)2)37-25(29,30)24(27,28)36-17/h5-7,10-12H,4,8-9H2,1-3H3.

What are the key properties of 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?

2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 552.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 166928442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).