N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide

C28H33F2N3O4S — CID 67372442

About N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide

N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide (PubChem CID 67372442) has the molecular formula C28H33F2N3O4S and a molecular weight of 545.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide
• PubChem CID: 67372442
• Molecular Formula: C28H33F2N3O4S
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide
• SMILES: COC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C28H33F2N3O4S/c1-37-26(19-8-4-2-5-9-19)27-32-23-16-21(29)22(30)17-24(23)33(27)25(18-12-14-38(35,36)15-13-18)28(34)31-20-10-6-3-7-11-20/h2,4-5,8-9,16-18,20,25-26H,3,6-7,10-15H2,1H3,(H,31,34)
• InChIKey: WQOAXDCUWLRZQD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide?

The IUPAC name of N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide (CID 67372442) is N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide.

What is the SMILES notation for N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide?

The canonical SMILES for N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide is COC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)C1CCS(=O)(=O)CC1.

What is the InChIKey of N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide?

The InChIKey is WQOAXDCUWLRZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4S/c1-37-26(19-8-4-2-5-9-19)27-32-23-16-21(29)22(30)17-24(23)33(27)25(18-12-14-38(35,36)15-13-18)28(34)31-20-10-6-3-7-11-20/h2,4-5,8-9,16-18,20,25-26H,3,6-7,10-15H2,1H3,(H,31,34).

What are the key properties of N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide?

N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 545.65 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]-2-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 67372442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).