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

C29H26F3N3O3S — CID 44524531

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

1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524531) has the molecular formula C29H26F3N3O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524531
• Molecular Formula: C29H26F3N3O3S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.16
• IUPAC Name: 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25N3OS.C2HF3O2/c1-18-5-3-8-23-26(18)30-27(29-23)25-14-13-24(32-25)21-7-4-6-20(15-21)17-28-16-19-9-11-22(31-2)12-10-19;3-2(4,5)1(6)7/h3-15,28H,16-17H2,1-2H3,(H,29,30);(H,6,7)
• InChIKey: IBGLRGXIFPLZOJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524531) is 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is IBGLRGXIFPLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS.C2HF3O2/c1-18-5-3-8-23-26(18)30-27(29-23)25-14-13-24(32-25)21-7-4-6-20(15-21)17-28-16-19-9-11-22(31-2)12-10-19;3-2(4,5)1(6)7/h3-15,28H,16-17H2,1-2H3,(H,29,30);(H,6,7).

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

1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 553.61 g/mol, XLogP of 7.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).