methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C30H26F3N3O4S — CID 44524960

About methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524960) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44524960
• Molecular Formula: C30H26F3N3O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.16
• IUPAC Name: methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25N3O2S.C2HF3O2/c1-18-6-3-11-23-26(18)31-27(30-23)25-13-12-24(34-25)21-9-4-7-19(14-21)16-29-17-20-8-5-10-22(15-20)28(32)33-2;3-2(4,5)1(6)7/h3-15,29H,16-17H2,1-2H3,(H,30,31);(H,6,7)
• InChIKey: BFMCCGYBZMMVOY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524960) is methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is BFMCCGYBZMMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S.C2HF3O2/c1-18-6-3-11-23-26(18)31-27(30-23)25-13-12-24(34-25)21-9-4-7-19(14-21)16-29-17-20-8-5-10-22(15-20)28(32)33-2;3-2(4,5)1(6)7/h3-15,29H,16-17H2,1-2H3,(H,30,31);(H,6,7).

What are the key properties of methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 581.62 g/mol, XLogP of 6.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).