6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide

C30H26F3N3O5S — CID 141498477

About 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide

6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 141498477) has the molecular formula C30H26F3N3O5S and a molecular weight of 597.62 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 141498477
• Molecular Formula: C30H26F3N3O5S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.15
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(OCC(F)F)c(-c3cccc(C(=O)NC(C)(C)C4N=COS4)c3)cc12
• InChI: InChI=1S/C30H26F3N3O5S/c1-30(2,29-35-15-40-42-29)36-27(37)18-6-4-5-17(11-18)20-12-21-23(13-22(20)39-14-24(32)33)41-26(25(21)28(38)34-3)16-7-9-19(31)10-8-16/h4-13,15,24,29H,14H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: CFJCHJZWGLWBAI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 141498477) is 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(OCC(F)F)c(-c3cccc(C(=O)NC(C)(C)C4N=COS4)c3)cc12.

What is the InChIKey of 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is CFJCHJZWGLWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O5S/c1-30(2,29-35-15-40-42-29)36-27(37)18-6-4-5-17(11-18)20-12-21-23(13-22(20)39-14-24(32)33)41-26(25(21)28(38)34-3)16-7-9-19(31)10-8-16/h4-13,15,24,29H,14H2,1-3H3,(H,34,38)(H,36,37).

What are the key properties of 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide?

6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 597.62 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 141498477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).