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

C32H27F3N4O3S — CID 44525146

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

1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525146) has the molecular formula C32H27F3N4O3S and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44525146
• Molecular Formula: C32H27F3N4O3S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.18
• IUPAC Name: 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc(C)c1-c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H26N4OS.C2HF3O2/c1-19-29(20(2)35-34-19)24-7-5-6-22(16-24)18-31-17-21-10-12-23(13-11-21)27-14-15-28(36-27)30-32-25-8-3-4-9-26(25)33-30;3-2(4,5)1(6)7/h3-16,31H,17-18H2,1-2H3,(H,32,33);(H,6,7)
• InChIKey: KVRKYMVWRHURLK-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44525146) is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is KVRKYMVWRHURLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4OS.C2HF3O2/c1-19-29(20(2)35-34-19)24-7-5-6-22(16-24)18-31-17-21-10-12-23(13-11-21)27-14-15-28(36-27)30-32-25-8-3-4-9-26(25)33-30;3-2(4,5)1(6)7/h3-16,31H,17-18H2,1-2H3,(H,32,33);(H,6,7).

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

1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 604.65 g/mol, XLogP of 8.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).