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

C34H29F3N4O3 — CID 44524228

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524228) has the molecular formula C34H29F3N4O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]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-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524228
• Molecular Formula: C34H29F3N4O3
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]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(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H28N4O.C2HF3O2/c1-21-31(22(2)37-36-21)27-9-5-7-24(17-27)20-33-19-23-13-15-25(16-14-23)26-8-6-10-28(18-26)32-34-29-11-3-4-12-30(29)35-32;3-2(4,5)1(6)7/h3-18,33H,19-20H2,1-2H3,(H,34,35);(H,6,7)
• InChIKey: BXGNYPMSVURVSX-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	8.09
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-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524228) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]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-[3-(1H-benzimidazol-2-yl)phenyl]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-[3-(1H-benzimidazol-2-yl)phenyl]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(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is BXGNYPMSVURVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O.C2HF3O2/c1-21-31(22(2)37-36-21)27-9-5-7-24(17-27)20-33-19-23-13-15-25(16-14-23)26-8-6-10-28(18-26)32-34-29-11-3-4-12-30(29)35-32;3-2(4,5)1(6)7/h3-18,33H,19-20H2,1-2H3,(H,34,35);(H,6,7).

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 598.63 g/mol, XLogP of 8.09, 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-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).