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

C31H28F3N3O3 — CID 44524527

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

N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524527) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524527
• Molecular Formula: C31H28F3N3O3
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CNCc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H27N3O.C2HF3O2/c1-20-4-3-5-27-28(20)32-29(31-27)25-14-12-24(13-15-25)23-10-6-21(7-11-23)18-30-19-22-8-16-26(33-2)17-9-22;3-2(4,5)1(6)7/h3-17,30H,18-19H2,1-2H3,(H,31,32);(H,6,7)
• InChIKey: ZPSGIFOZTZOISY-UHFFFAOYSA-N
• XLogP: 7.14
• 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	547.58
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524527) is N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is ZPSGIFOZTZOISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O.C2HF3O2/c1-20-4-3-5-27-28(20)32-29(31-27)25-14-12-24(13-15-25)23-10-6-21(7-11-23)18-30-19-22-8-16-26(33-2)17-9-22;3-2(4,5)1(6)7/h3-17,30H,18-19H2,1-2H3,(H,31,32);(H,6,7).

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

N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 547.58 g/mol, XLogP of 7.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).