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

C28H25F3N4O2S — CID 44524912

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

3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 44524912) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid
• PubChem CID: 44524912
• Molecular Formula: C28H25F3N4O2S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5cccc(N)c5)cc4)s3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24N4S.C2HF3O2/c1-17-4-2-7-22-25(17)30-26(29-22)24-13-12-23(31-24)20-10-8-18(9-11-20)15-28-16-19-5-3-6-21(27)14-19;3-2(4,5)1(6)7/h2-14,28H,15-16,27H2,1H3,(H,29,30);(H,6,7)
• InChIKey: PODNGHZSEZWYPP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 104.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid (CID 44524912) is 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5cccc(N)c5)cc4)s3)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is PODNGHZSEZWYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4S.C2HF3O2/c1-17-4-2-7-22-25(17)30-26(29-22)24-13-12-23(31-24)20-10-8-18(9-11-20)15-28-16-19-5-3-6-21(27)14-19;3-2(4,5)1(6)7/h2-14,28H,15-16,27H2,1H3,(H,29,30);(H,6,7).

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

3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 538.60 g/mol, XLogP of 6.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).