1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone

C50H46BrF11N6O3S — CID 161180686

About 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone

1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone (PubChem CID 161180686) has the molecular formula C50H46BrF11N6O3S and a molecular weight of 1099.91 g/mol. Its IUPAC name is 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone
• PubChem CID: 161180686
• Molecular Formula: C50H46BrF11N6O3S
• Molecular Weight: 1099.91 g/mol
• Exact Mass: 1098.24
• IUPAC Name: 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone
• SMILES: Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)CC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(S(F)(F)(F)(F)F)c4)cc32)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C28H25F8N3O2S.C22H21BrF3N3O/c1-17-11-19(7-8-23(17)26(40)12-18-5-6-18)39-16-38-27-24(37-10-9-28(29,30)31)14-21(15-25(27)39)41-20-3-2-4-22(13-20)42(32,33,34,35)36;1-13-8-16(4-5-17(13)20(30)9-14-2-3-14)29-12-28-21-18(10-15(23)11-19(21)29)27-7-6-22(24,25)26/h2-4,7-8,11,13-16,18,37H,5-6,9-10,12H2,1H3;4-5,8,10-12,14,27H,2-3,6-7,9H2,1H3
• InChIKey: USKHNSJVXOVRNT-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.91
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone (CID 161180686) is 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)CC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(S(F)(F)(F)(F)F)c4)cc32)ccc1C(=O)CC1CC1.

What is the InChIKey of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone?

The InChIKey is USKHNSJVXOVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F8N3O2S.C22H21BrF3N3O/c1-17-11-19(7-8-23(17)26(40)12-18-5-6-18)39-16-38-27-24(37-10-9-28(29,30)31)14-21(15-25(27)39)41-20-3-2-4-22(13-20)42(32,33,34,35)36;1-13-8-16(4-5-17(13)20(30)9-14-2-3-14)29-12-28-21-18(10-15(23)11-19(21)29)27-7-6-22(24,25)26/h2-4,7-8,11,13-16,18,37H,5-6,9-10,12H2,1H3;4-5,8,10-12,14,27H,2-3,6-7,9H2,1H3.

What are the key properties of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone?

1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone has a molecular weight of 1099.91 g/mol, XLogP of 16.57, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 161180686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).