6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide

C22H22F4N4O5S — CID 171655263

About 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide

6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide (PubChem CID 171655263) has the molecular formula C22H22F4N4O5S and a molecular weight of 530.50 g/mol. Its IUPAC name is 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide
• PubChem CID: 171655263
• Molecular Formula: C22H22F4N4O5S
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.12
• IUPAC Name: 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide
• SMILES: Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(F)cc3OCC(F)(F)F)cc21
• InChI: InChI=1S/C22H22F4N4O5S/c1-21(5-7-36(32,33)8-6-21)29-19(31)18-28-15-4-3-14(10-16(15)30(18)2)35-20-17(9-13(23)11-27-20)34-12-22(24,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,31)
• InChIKey: XJLRPXUGWRXYMC-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?

The IUPAC name of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide (CID 171655263) is 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide.

What is the SMILES notation for 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?

The canonical SMILES for 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(F)cc3OCC(F)(F)F)cc21.

What is the InChIKey of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?

The InChIKey is XJLRPXUGWRXYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O5S/c1-21(5-7-36(32,33)8-6-21)29-19(31)18-28-15-4-3-14(10-16(15)30(18)2)35-20-17(9-13(23)11-27-20)34-12-22(24,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,31).

What are the key properties of 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?

6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 171655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).