2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone

C100H85Cl2F6N7O11S — CID 167595083

About 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone

2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone (PubChem CID 167595083) has the molecular formula C100H85Cl2F6N7O11S and a molecular weight of 1777.78 g/mol. Its IUPAC name is 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone
• PubChem CID: 167595083
• Molecular Formula: C100H85Cl2F6N7O11S
• Molecular Weight: 1777.78 g/mol
• Exact Mass: 1775.53
• IUPAC Name: 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1cc(F)c2c(c1)N(CC1(CC(N)=O)CC1)C(Cc1c(F)cc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc1F)N2.COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2ccc(-c3cccc4c3OC(c3ccccc3)C4)cc2F)nc2ccc(C(C)=O)cc21
• InChI: InChI=1S/C36H30ClF4N3O4.C33H29FN2O3.C31H26ClFN2O4S/c1-18(45)19-10-28(41)33-29(13-19)44(17-36(8-9-36)16-31(42)46)32(43-33)15-23-25(38)11-20(12-26(23)39)22-4-3-5-30-34(22)48-35(2,47-30)24-7-6-21(37)14-27(24)40;1-21(37)23-13-14-29-30(18-23)36(15-16-38-2)32(35-29)20-25-12-11-24(17-28(25)34)27-10-6-9-26-19-31(39-33(26)27)22-7-4-3-5-8-22;1-18(36)19-7-11-25-26(15-19)35(13-14-37-3)29(34-25)17-21-9-12-28(40-21)22-5-4-6-27-30(22)39-31(2,38-27)23-10-8-20(32)16-24(23)33/h3-7,10-14,32,43H,8-9,15-17H2,1-2H3,(H2,42,46);3-14,17-18,31H,15-16,19-20H2,1-2H3;4-12,15-16H,13-14,17H2,1-3H3
• InChIKey: IYOCGYUMUKJOTL-UHFFFAOYSA-N
• XLogP: 22.47
• TPSA: 209.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.78
LogP ≤ 5	22.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

The IUPAC name of 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone (CID 167595083) is 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone.

What is the SMILES notation for 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

The canonical SMILES for 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone is CC(=O)c1cc(F)c2c(c1)N(CC1(CC(N)=O)CC1)C(Cc1c(F)cc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc1F)N2.COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)s2)nc2ccc(C(C)=O)cc21.COCCn1c(Cc2ccc(-c3cccc4c3OC(c3ccccc3)C4)cc2F)nc2ccc(C(C)=O)cc21.

What is the InChIKey of 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

The InChIKey is IYOCGYUMUKJOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF4N3O4.C33H29FN2O3.C31H26ClFN2O4S/c1-18(45)19-10-28(41)33-29(13-19)44(17-36(8-9-36)16-31(42)46)32(43-33)15-23-25(38)11-20(12-26(23)39)22-4-3-5-30-34(22)48-35(2,47-30)24-7-6-21(37)14-27(24)40;1-21(37)23-13-14-29-30(18-23)36(15-16-38-2)32(35-29)20-25-12-11-24(17-28(25)34)27-10-6-9-26-19-31(39-33(26)27)22-7-4-3-5-8-22;1-18(36)19-7-11-25-26(15-19)35(13-14-37-3)29(34-25)17-21-9-12-28(40-21)22-5-4-6-27-30(22)39-31(2,38-27)23-10-8-20(32)16-24(23)33/h3-7,10-14,32,43H,8-9,15-17H2,1-2H3,(H2,42,46);3-14,17-18,31H,15-16,19-20H2,1-2H3;4-12,15-16H,13-14,17H2,1-3H3.

What are the key properties of 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone?

2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone has a molecular weight of 1777.78 g/mol, XLogP of 22.47, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-acetyl-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-4-fluoro-2,3-dihydrobenzimidazol-1-yl]methyl]cyclopropyl]acetamide;1-[2-[[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]thiophen-2-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone;1-[2-[[2-fluoro-4-(2-phenyl-2,3-dihydro-1-benzofuran-7-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 167595083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).