[3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate

C60H50F6N10O9S2 — CID 170345157

About [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate

[3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 170345157) has the molecular formula C60H50F6N10O9S2 and a molecular weight of 1233.24 g/mol. Its IUPAC name is [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170345157
• Molecular Formula: C60H50F6N10O9S2
• Molecular Weight: 1233.24 g/mol
• Exact Mass: 1232.31
• IUPAC Name: [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate
• SMILES: COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8c(F)cc(-c9cccc(OCc%10nnc(OC)s%10)n9)c(F)c8F)n(C8COCC8(C)C)c7c6)cc5n4C4COCC4(C)C)c(F)c3F)n2)s1
• InChI: InChI=1S/C60H50F6N10O9S2/c1-59(2)27-81-23-43(59)75-41-17-29(13-15-39(41)67-45(75)21-31-35(61)19-33(53(65)51(31)63)37-9-7-11-47(69-37)83-25-49-71-73-57(79-5)86-49)55(77)85-56(78)30-14-16-40-42(18-30)76(44-24-82-28-60(44,3)4)46(68-40)22-32-36(62)20-34(54(66)52(32)64)38-10-8-12-48(70-38)84-26-50-72-74-58(80-6)87-50/h7-20,43-44H,21-28H2,1-6H3
• InChIKey: MAYWHIZYISRBMP-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 211.73 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.24
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate (CID 170345157) is [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate is COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8c(F)cc(-c9cccc(OCc%10nnc(OC)s%10)n9)c(F)c8F)n(C8COCC8(C)C)c7c6)cc5n4C4COCC4(C)C)c(F)c3F)n2)s1.

What is the InChIKey of [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is MAYWHIZYISRBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F6N10O9S2/c1-59(2)27-81-23-43(59)75-41-17-29(13-15-39(41)67-45(75)21-31-35(61)19-33(53(65)51(31)63)37-9-7-11-47(69-37)83-25-49-71-73-57(79-5)86-49)55(77)85-56(78)30-14-16-40-42(18-30)76(44-24-82-28-60(44,3)4)46(68-40)22-32-36(62)20-34(54(66)52(32)64)38-10-8-12-48(70-38)84-26-50-72-74-58(80-6)87-50/h7-20,43-44H,21-28H2,1-6H3.

What are the key properties of [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate?

[3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1233.24 g/mol, XLogP of 11.60, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carbonyl] 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170345157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).