1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one

C49H48BrF7N6O4 — CID 158556879

About 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one

1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one (PubChem CID 158556879) has the molecular formula C49H48BrF7N6O4 and a molecular weight of 997.85 g/mol. Its IUPAC name is 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
• PubChem CID: 158556879
• Molecular Formula: C49H48BrF7N6O4
• Molecular Weight: 997.85 g/mol
• Exact Mass: 996.28
• IUPAC Name: 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
• SMILES: CCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)cc1C.CCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4OC)cc32)cc1C
• InChI: InChI=1S/C28H27F4N3O3.C21H21BrF3N3O/c1-4-6-24(36)20-10-9-18(13-17(20)2)35-16-34-26-22(33-12-11-28(30,31)32)14-19(15-23(26)35)38-25-8-5-7-21(29)27(25)37-3;1-3-4-19(29)16-6-5-15(9-13(16)2)28-12-27-20-17(10-14(22)11-18(20)28)26-8-7-21(23,24)25/h5,7-10,13-16,33H,4,6,11-12H2,1-3H3;5-6,9-12,26H,3-4,7-8H2,1-2H3
• InChIKey: HQKCZNZLFQTPGJ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.85
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?

The IUPAC name of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one (CID 158556879) is 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one.

What is the SMILES notation for 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?

The canonical SMILES for 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one is CCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)cc1C.CCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4OC)cc32)cc1C.

What is the InChIKey of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?

The InChIKey is HQKCZNZLFQTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3.C21H21BrF3N3O/c1-4-6-24(36)20-10-9-18(13-17(20)2)35-16-34-26-22(33-12-11-28(30,31)32)14-19(15-23(26)35)38-25-8-5-7-21(29)27(25)37-3;1-3-4-19(29)16-6-5-15(9-13(16)2)28-12-27-20-17(10-14(22)11-18(20)28)26-8-7-21(23,24)25/h5,7-10,13-16,33H,4,6,11-12H2,1-3H3;5-6,9-12,26H,3-4,7-8H2,1-2H3.

What are the key properties of 1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?

1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one has a molecular weight of 997.85 g/mol, XLogP of 14.06, 17 rotatable bonds, 2 hydrogen bond donors, and 10 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]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one is sourced from PubChem (CID 158556879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).