N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid

C30H29F3N4O2 — CID 44524457

About N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid

N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524457) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524457
• Molecular Formula: C30H29F3N4O2
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCc5cccn5C)c4)c3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H28N4.C2HF3O2/c1-20-7-3-13-26-27(20)31-28(30-26)24-11-5-10-23(18-24)22-9-4-8-21(17-22)19-29-15-14-25-12-6-16-32(25)2;3-2(4,5)1(6)7/h3-13,16-18,29H,14-15,19H2,1-2H3,(H,30,31);(H,6,7)
• InChIKey: OCWYEMNYWIOVFT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 82.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 44524457) is N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCc5cccn5C)c4)c3)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is OCWYEMNYWIOVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4.C2HF3O2/c1-20-7-3-13-26-27(20)31-28(30-26)24-11-5-10-23(18-24)22-9-4-8-21(17-22)19-29-15-14-25-12-6-16-32(25)2;3-2(4,5)1(6)7/h3-13,16-18,29H,14-15,19H2,1-2H3,(H,30,31);(H,6,7).

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

N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 534.58 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).