methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C32H25F6N3O4 — CID 44524946

About methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524946) has the molecular formula C32H25F6N3O4 and a molecular weight of 629.56 g/mol. Its IUPAC name is methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44524946
• Molecular Formula: C32H25F6N3O4
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.17
• IUPAC Name: methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(CNCc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H24F3N3O2.C2HF3O2/c1-38-29(37)24-10-3-6-20(14-24)18-34-17-19-5-2-7-21(13-19)22-8-4-9-23(15-22)28-35-26-12-11-25(30(31,32)33)16-27(26)36-28;3-2(4,5)1(6)7/h2-16,34H,17-18H2,1H3,(H,35,36);(H,6,7)
• InChIKey: OTMPGFURMVLTRX-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524946) is methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is OTMPGFURMVLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O2.C2HF3O2/c1-38-29(37)24-10-3-6-20(14-24)18-34-17-19-5-2-7-21(13-19)22-8-4-9-23(15-22)28-35-26-12-11-25(30(31,32)33)16-27(26)36-28;3-2(4,5)1(6)7/h2-16,34H,17-18H2,1H3,(H,35,36);(H,6,7).

What are the key properties of methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 629.56 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).