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

C33H26F6N4O3S — CID 44525172

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

N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525172) has the molecular formula C33H26F6N4O3S and a molecular weight of 672.65 g/mol. Its IUPAC name is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44525172
• Molecular Formula: C33H26F6N4O3S
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.16
• IUPAC Name: N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc(C)c1-c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H25F3N4OS.C2HF3O2/c1-18-29(19(2)39-38-18)23-5-3-4-21(14-23)17-35-16-20-6-8-22(9-7-20)27-12-13-28(40-27)30-36-25-11-10-24(31(32,33)34)15-26(25)37-30;3-2(4,5)1(6)7/h3-15,35H,16-17H2,1-2H3,(H,36,37);(H,6,7)
• InChIKey: BSFQGWCGKKASJL-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44525172) is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]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-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)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-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is BSFQGWCGKKASJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4OS.C2HF3O2/c1-18-29(19(2)39-38-18)23-5-3-4-21(14-23)17-35-16-20-6-8-22(9-7-20)27-12-13-28(40-27)30-36-25-11-10-24(31(32,33)34)15-26(25)37-30;3-2(4,5)1(6)7/h3-15,35H,16-17H2,1-2H3,(H,36,37);(H,6,7).

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

N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 672.65 g/mol, XLogP of 9.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).