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

C29H26F3N3O3S — CID 44524541

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

N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524541) has the molecular formula C29H26F3N3O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524541
• Molecular Formula: C29H26F3N3O3S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CNCc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25N3OS.C2HF3O2/c1-18-4-3-5-23-26(18)30-27(29-23)25-15-14-24(32-25)21-10-6-19(7-11-21)16-28-17-20-8-12-22(31-2)13-9-20;3-2(4,5)1(6)7/h3-15,28H,16-17H2,1-2H3,(H,29,30);(H,6,7)
• InChIKey: PLZGJLYIEUNXLW-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 N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524541) is N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is PLZGJLYIEUNXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS.C2HF3O2/c1-18-4-3-5-23-26(18)30-27(29-23)25-15-14-24(32-25)21-10-6-19(7-11-21)16-28-17-20-8-12-22(31-2)13-9-20;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 N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]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 N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).