4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate

C51H44F8N6O8 — CID 160543895

About 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate

4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate (PubChem CID 160543895) has the molecular formula C51H44F8N6O8 and a molecular weight of 1020.93 g/mol. Its IUPAC name is 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate
• PubChem CID: 160543895
• Molecular Formula: C51H44F8N6O8
• Molecular Weight: 1020.93 g/mol
• Exact Mass: 1020.31
• IUPAC Name: 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4OC)cc32)cc1C.COc1c(F)cccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1
• InChI: InChI=1S/C26H23F4N3O4.C25H21F4N3O4/c1-15-11-16(7-8-18(15)25(34)36-3)33-14-32-23-20(31-10-9-26(28,29)30)12-17(13-21(23)33)37-22-6-4-5-19(27)24(22)35-2;1-14-10-15(6-7-17(14)24(33)34)32-13-31-22-19(30-9-8-25(27,28)29)11-16(12-20(22)32)36-21-5-3-4-18(26)23(21)35-2/h4-8,11-14,31H,9-10H2,1-3H3;3-7,10-13,30H,8-9H2,1-2H3,(H,33,34)
• InChIKey: QXDXLZZUEBMMII-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 160.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.93
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate?

The IUPAC name of 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate (CID 160543895) is 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate.

What is the SMILES notation for 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate?

The canonical SMILES for 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate is COC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4OC)cc32)cc1C.COc1c(F)cccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1.

What is the InChIKey of 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate?

The InChIKey is QXDXLZZUEBMMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O4.C25H21F4N3O4/c1-15-11-16(7-8-18(15)25(34)36-3)33-14-32-23-20(31-10-9-26(28,29)30)12-17(13-21(23)33)37-22-6-4-5-19(27)24(22)35-2;1-14-10-15(6-7-17(14)24(33)34)32-13-31-22-19(30-9-8-25(27,28)29)11-16(12-20(22)32)36-21-5-3-4-18(26)23(21)35-2/h4-8,11-14,31H,9-10H2,1-3H3;3-7,10-13,30H,8-9H2,1-2H3,(H,33,34).

What are the key properties of 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate?

4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate has a molecular weight of 1020.93 g/mol, XLogP of 12.76, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 160543895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).