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

C30H25F4N3O3 — CID 44524521

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

N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524521) has the molecular formula C30H25F4N3O3 and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524521
• Molecular Formula: C30H25F4N3O3
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H24FN3O.C2HF3O2/c1-33-25-11-8-19(9-12-25)17-30-18-20-4-2-5-21(14-20)22-6-3-7-23(15-22)28-31-26-13-10-24(29)16-27(26)32-28;3-2(4,5)1(6)7/h2-16,30H,17-18H2,1H3,(H,31,32);(H,6,7)
• InChIKey: RGKNNMYDVWMZQP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (CID 44524521) is N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is RGKNNMYDVWMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O.C2HF3O2/c1-33-25-11-8-19(9-12-25)17-30-18-20-4-2-5-21(14-20)22-6-3-7-23(15-22)28-31-26-13-10-24(29)16-27(26)32-28;3-2(4,5)1(6)7/h2-16,30H,17-18H2,1H3,(H,31,32);(H,6,7).

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

N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 551.54 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).