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

C53H48F8N6O6 — CID 161412715

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

1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one (PubChem CID 161412715) has the molecular formula C53H48F8N6O6 and a molecular weight of 1016.99 g/mol. Its IUPAC name is 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one
• PubChem CID: 161412715
• Molecular Formula: C53H48F8N6O6
• Molecular Weight: 1016.99 g/mol
• Exact Mass: 1016.35
• IUPAC Name: 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4O)cc32)cc1C.CCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4OC)cc32)cc1C
• InChI: InChI=1S/C27H25F4N3O3.C26H23F4N3O3/c1-4-23(35)19-9-8-17(12-16(19)2)34-15-33-25-21(32-11-10-27(29,30)31)13-18(14-22(25)34)37-24-7-5-6-20(28)26(24)36-3;1-3-22(34)18-8-7-16(11-15(18)2)33-14-32-24-20(31-10-9-26(28,29)30)12-17(13-21(24)33)36-23-6-4-5-19(27)25(23)35/h5-9,12-15,32H,4,10-11H2,1-3H3;4-8,11-14,31,35H,3,9-10H2,1-2H3
• InChIKey: VVRMEJWXPCHXMV-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.99
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one (CID 161412715) is 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one.

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

The canonical SMILES for 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one is CCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4O)cc32)cc1C.CCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4OC)cc32)cc1C.

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

The InChIKey is VVRMEJWXPCHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3.C26H23F4N3O3/c1-4-23(35)19-9-8-17(12-16(19)2)34-15-33-25-21(32-11-10-27(29,30)31)13-18(14-22(25)34)37-24-7-5-6-20(28)26(24)36-3;1-3-22(34)18-8-7-16(11-15(18)2)33-14-32-24-20(31-10-9-26(28,29)30)12-17(13-21(24)33)36-23-6-4-5-19(27)25(23)35/h5-9,12-15,32H,4,10-11H2,1-3H3;4-8,11-14,31,35H,3,9-10H2,1-2H3.

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

1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one has a molecular weight of 1016.99 g/mol, XLogP of 14.16, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 161412715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).