N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C26H27F3N4O2 — CID 44524176

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4.C2HF3O2/c1-28(2)15-14-25-17-18-10-12-19(13-11-18)20-6-5-7-21(16-20)24-26-22-8-3-4-9-23(22)27-24;3-2(4,5)1(6)7/h3-13,16,25H,14-15,17H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyFIXSBPJPOWBIIW-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.18
Rot. Bonds7

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

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524176) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524176
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4.C2HF3O2/c1-28(2)15-14-25-17-18-10-12-19(13-11-18)20-6-5-7-21(16-20)24-26-22-8-3-4-9-23(22)27-24;3-2(4,5)1(6)7/h3-13,16,25H,14-15,17H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyFIXSBPJPOWBIIW-UHFFFAOYSA-N
XLogP5.18
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 44524176) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is FIXSBPJPOWBIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4.C2HF3O2/c1-28(2)15-14-25-17-18-10-12-19(13-11-18)20-6-5-7-21(16-20)24-26-22-8-3-4-9-23(22)27-24;3-2(4,5)1(6)7/h3-13,16,25H,14-15,17H2,1-2H3,(H,26,27);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 484.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).