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

C30H27F3N4O2 — CID 44524765

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

N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524765) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524765
• Molecular Formula: C30H27F3N4O2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCc5ccncc5)c4)cc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H26N4.C2HF3O2/c1-20-4-2-7-26-27(20)32-28(31-26)24-10-8-23(9-11-24)25-6-3-5-22(18-25)19-30-17-14-21-12-15-29-16-13-21;3-2(4,5)1(6)7/h2-13,15-16,18,30H,14,17,19H2,1H3,(H,31,32);(H,6,7)
• InChIKey: XVSJPEBJYXOYMH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 90.90 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	532.57
LogP ≤ 5	6.57
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-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid (CID 44524765) is N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCc5ccncc5)c4)cc3)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is XVSJPEBJYXOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4.C2HF3O2/c1-20-4-2-7-26-27(20)32-28(31-26)24-10-8-23(9-11-24)25-6-3-5-22(18-25)19-30-17-14-21-12-15-29-16-13-21;3-2(4,5)1(6)7/h2-13,15-16,18,30H,14,17,19H2,1H3,(H,31,32);(H,6,7).

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

N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 532.57 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).