N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid

C34H28F4N4O3 — CID 44525176

About N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid

N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525176) has the molecular formula C34H28F4N4O3 and a molecular weight of 616.62 g/mol. Its IUPAC name is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44525176
• Molecular Formula: C34H28F4N4O3
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.21
• IUPAC Name: N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H27FN4O.C2HF3O2/c1-20-31(21(2)38-37-20)26-10-4-7-23(15-26)19-34-18-22-6-3-8-24(14-22)25-9-5-11-27(16-25)32-35-29-13-12-28(33)17-30(29)36-32;3-2(4,5)1(6)7/h3-17,34H,18-19H2,1-2H3,(H,35,36);(H,6,7)
• InChIKey: WMGYSWUKPNPJJY-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44525176) is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is WMGYSWUKPNPJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O.C2HF3O2/c1-20-31(21(2)38-37-20)26-10-4-7-23(15-26)19-34-18-22-6-3-8-24(14-22)25-9-5-11-27(16-25)32-35-29-13-12-28(33)17-30(29)36-32;3-2(4,5)1(6)7/h3-17,34H,18-19H2,1-2H3,(H,35,36);(H,6,7).

What are the key properties of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 616.62 g/mol, XLogP of 8.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).