N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid

C28H26F3N5O2 — CID 44524180

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNCCCn3ccnc3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H25N5.C2HF3O2/c1-2-8-25-24(7-1)29-26(30-25)23-6-3-5-22(17-23)21-11-9-20(10-12-21)18-27-13-4-15-31-16-14-28-19-31;3-2(4,5)1(6)7/h1-3,5-12,14,16-17,19,27H,4,13,15,18H2,(H,29,30);(H,6,7)
InChIKeyXBJZYLZJSOTHFI-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.91
Rot. Bonds8

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

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524180) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44524180
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNCCCn3ccnc3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H25N5.C2HF3O2/c1-2-8-25-24(7-1)29-26(30-25)23-6-3-5-22(17-23)21-11-9-20(10-12-21)18-27-13-4-15-31-16-14-28-19-31;3-2(4,5)1(6)7/h1-3,5-12,14,16-17,19,27H,4,13,15,18H2,(H,29,30);(H,6,7)
InChIKeyXBJZYLZJSOTHFI-UHFFFAOYSA-N
XLogP5.91
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 44524180) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CNCCCn3ccnc3)cc2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XBJZYLZJSOTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5.C2HF3O2/c1-2-8-25-24(7-1)29-26(30-25)23-6-3-5-22(17-23)21-11-9-20(10-12-21)18-27-13-4-15-31-16-14-28-19-31;3-2(4,5)1(6)7/h1-3,5-12,14,16-17,19,27H,4,13,15,18H2,(H,29,30);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 521.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).