[2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

C68H52F12N6O7 — CID 170323126

About [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

[2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 170323126) has the molecular formula C68H52F12N6O7 and a molecular weight of 1293.17 g/mol. Its IUPAC name is [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
• PubChem CID: 170323126
• Molecular Formula: C68H52F12N6O7
• Molecular Weight: 1293.17 g/mol
• Exact Mass: 1292.37
• IUPAC Name: [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
• SMILES: CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C(F)F)cc7F)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21
• InChI: InChI=1S/C68H52F12N6O7/c1-67(2)31-89-29-55(67)85-53-21-39(19-49(75)61(53)83-57(85)23-37-17-47(73)41(25-45(37)71)51-7-5-9-59(81-51)91-27-35-13-11-33(63(77)78)15-43(35)69)65(87)93-66(88)40-20-50(76)62-54(22-40)86(56-30-90-32-68(56,3)4)58(84-62)24-38-18-48(74)42(26-46(38)72)52-8-6-10-60(82-52)92-28-36-14-12-34(64(79)80)16-44(36)70/h5-22,25-26,55-56,63-64H,23-24,27-32H2,1-4H3
• InChIKey: ULFQRZVDXXWLOP-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 141.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.17
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (CID 170323126) is [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C(F)F)cc7F)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21.

What is the InChIKey of [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

The InChIKey is ULFQRZVDXXWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52F12N6O7/c1-67(2)31-89-29-55(67)85-53-21-39(19-49(75)61(53)83-57(85)23-37-17-47(73)41(25-45(37)71)51-7-5-9-59(81-51)91-27-35-13-11-33(63(77)78)15-43(35)69)65(87)93-66(88)40-20-50(76)62-54(22-40)86(56-30-90-32-68(56,3)4)58(84-62)24-38-18-48(74)42(26-46(38)72)52-8-6-10-60(82-52)92-28-36-14-12-34(64(79)80)16-44(36)70/h5-22,25-26,55-56,63-64H,23-24,27-32H2,1-4H3.

What are the key properties of [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?

[2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 1293.17 g/mol, XLogP of 16.03, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 170323126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).