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

C32H25F3N4O2S — CID 44524240

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524240) has the molecular formula C32H25F3N4O2S and a molecular weight of 586.64 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524240
• Molecular Formula: C32H25F3N4O2S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.17
• IUPAC Name: 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc(-c2ccc(CNCc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)s2)nc1
• InChI: InChI=1S/C30H24N4S.C2HF3O2/c1-2-9-27-26(8-1)33-30(34-27)24-7-5-6-23(18-24)22-13-11-21(12-14-22)19-31-20-25-15-16-29(35-25)28-10-3-4-17-32-28;3-2(4,5)1(6)7/h1-18,31H,19-20H2,(H,33,34);(H,6,7)
• InChIKey: RQMFIPITYLBALW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524240) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2ccc(CNCc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)s2)nc1.

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

The InChIKey is RQMFIPITYLBALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4S.C2HF3O2/c1-2-9-27-26(8-1)33-30(34-27)24-7-5-6-23(18-24)22-13-11-21(12-14-22)19-31-20-25-15-16-29(35-25)28-10-3-4-17-32-28;3-2(4,5)1(6)7/h1-18,31H,19-20H2,(H,33,34);(H,6,7).

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 586.64 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).