methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C32H28F3N3O4 — CID 44524944

About methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524944) has the molecular formula C32H28F3N3O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44524944
• Molecular Formula: C32H28F3N3O4
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.20
• IUPAC Name: methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H27N3O2.C2HF3O2/c1-20-6-3-11-27-28(20)33-29(32-27)25-9-5-8-24(17-25)23-14-12-21(13-15-23)18-31-19-22-7-4-10-26(16-22)30(34)35-2;3-2(4,5)1(6)7/h3-17,31H,18-19H2,1-2H3,(H,32,33);(H,6,7)
• InChIKey: XJKFRXZTBLYWFN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524944) is methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is XJKFRXZTBLYWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2.C2HF3O2/c1-20-6-3-11-27-28(20)33-29(32-27)25-9-5-8-24(17-25)23-14-12-21(13-15-23)18-31-19-22-7-4-10-26(16-22)30(34)35-2;3-2(4,5)1(6)7/h3-17,31H,18-19H2,1-2H3,(H,32,33);(H,6,7).

What are the key properties of methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 575.59 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).