[2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

C62H46F12N8O7S2 — CID 170345169

About [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 170345169) has the molecular formula C62H46F12N8O7S2 and a molecular weight of 1307.21 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
• PubChem CID: 170345169
• Molecular Formula: C62H46F12N8O7S2
• Molecular Weight: 1307.21 g/mol
• Exact Mass: 1306.27
• IUPAC Name: [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
• SMILES: CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ncc(C(F)(F)F)s7)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21
• InChI: InChI=1S/C62H46F12N8O7S2/c1-59(2)27-85-23-45(59)81-43-15-31(13-39(67)55(43)79-49(81)17-29-11-37(65)33(19-35(29)63)41-7-5-9-51(77-41)87-25-53-75-21-47(90-53)61(69,70)71)57(83)89-58(84)32-14-40(68)56-44(16-32)82(46-24-86-28-60(46,3)4)50(80-56)18-30-12-38(66)34(20-36(30)64)42-8-6-10-52(78-42)88-26-54-76-22-48(91-54)62(72,73)74/h5-16,19-22,45-46H,17-18,23-28H2,1-4H3
• InChIKey: ZHMOKBNQFNZZPC-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 167.49 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.21
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The IUPAC name of [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (CID 170345169) is [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ncc(C(F)(F)F)s7)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21.

What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The InChIKey is ZHMOKBNQFNZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46F12N8O7S2/c1-59(2)27-85-23-45(59)81-43-15-31(13-39(67)55(43)79-49(81)17-29-11-37(65)33(19-35(29)63)41-7-5-9-51(77-41)87-25-53-75-21-47(90-53)61(69,70)71)57(83)89-58(84)32-14-40(68)56-44(16-32)82(46-24-86-28-60(46,3)4)50(80-56)18-30-12-38(66)34(20-36(30)64)42-8-6-10-52(78-42)88-26-54-76-22-48(91-54)62(72,73)74/h5-16,19-22,45-46H,17-18,23-28H2,1-4H3.

What are the key properties of [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

[2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 1307.21 g/mol, XLogP of 14.83, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 170345169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).