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

C27H22F3N3O2S — CID 44524224

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524224) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524224
• Molecular Formula: C27H22F3N3O2S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.14
• IUPAC Name: 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cc(-c2ccc(CNCc3ccsc3)cc2)cc(-c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C25H21N3S.C2HF3O2/c1-2-7-24-23(6-1)27-25(28-24)22-5-3-4-21(14-22)20-10-8-18(9-11-20)15-26-16-19-12-13-29-17-19;3-2(4,5)1(6)7/h1-14,17,26H,15-16H2,(H,27,28);(H,6,7)
• InChIKey: UMYXWHUNRRQOPH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 44524224) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CNCc3ccsc3)cc2)cc(-c2nc3ccccc3[nH]2)c1.

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

The InChIKey is UMYXWHUNRRQOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3S.C2HF3O2/c1-2-7-24-23(6-1)27-25(28-24)22-5-3-4-21(14-22)20-10-8-18(9-11-20)15-26-16-19-12-13-29-17-19;3-2(4,5)1(6)7/h1-14,17,26H,15-16H2,(H,27,28);(H,6,7).

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 509.55 g/mol, XLogP of 6.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).