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

C35H31F3N4O3 — CID 44525148

About N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(4-methyl-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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525148) has the molecular formula C35H31F3N4O3 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(4-methyl-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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44525148
• Molecular Formula: C35H31F3N4O3
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.23
• IUPAC Name: N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H30N4O.C2HF3O2/c1-21-8-4-15-30-32(21)36-33(35-30)29-14-7-12-27(18-29)26-11-5-9-24(16-26)19-34-20-25-10-6-13-28(17-25)31-22(2)37-38-23(31)3;3-2(4,5)1(6)7/h4-18,34H,19-20H2,1-3H3,(H,35,36);(H,6,7)
• InChIKey: GNHYAYLWLNAJKS-UHFFFAOYSA-N
• XLogP: 8.40
• 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	612.65
LogP ≤ 5	8.40
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-(4-methyl-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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44525148) is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[3-(4-methyl-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-(4-methyl-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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3cccc(-c4nc5c(C)cccc5[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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is GNHYAYLWLNAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O.C2HF3O2/c1-21-8-4-15-30-32(21)36-33(35-30)29-14-7-12-27(18-29)26-11-5-9-24(16-26)19-34-20-25-10-6-13-28(17-25)31-22(2)37-38-23(31)3;3-2(4,5)1(6)7/h4-18,34H,19-20H2,1-3H3,(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-(4-methyl-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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 612.65 g/mol, XLogP of 8.40, 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-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).