2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C27H26F3N3O2 — CID 44526464

IUPAC2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H25N3.C2HF3O2/c1-4-15-28(16-5-1)18-19-11-13-20(14-12-19)21-7-6-8-22(17-21)25-26-23-9-2-3-10-24(23)27-25;3-2(4,5)1(6)7/h2-3,6-14,17H,1,4-5,15-16,18H2,(H,26,27);(H,6,7)
InChIKeyXBUUXPHOTVWWQL-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.52
Rot. Bonds4

About 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44526464) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44526464
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H25N3.C2HF3O2/c1-4-15-28(16-5-1)18-19-11-13-20(14-12-19)21-7-6-8-22(17-21)25-26-23-9-2-3-10-24(23)27-25;3-2(4,5)1(6)7/h2-3,6-14,17H,1,4-5,15-16,18H2,(H,26,27);(H,6,7)
InChIKeyXBUUXPHOTVWWQL-UHFFFAOYSA-N
XLogP6.52
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524210
2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526462
2-[4-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524890
4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526514
1-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidin-3-ol
CID 44526303
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 44524232
2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
CID 44525100
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
CID 44524242
[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524695
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509
1-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44524473
1-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 44526382

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44526464) is 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is XBUUXPHOTVWWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3.C2HF3O2/c1-4-15-28(16-5-1)18-19-11-13-20(14-12-19)21-7-6-8-22(17-21)25-26-23-9-2-3-10-24(23)27-25;3-2(4,5)1(6)7/h2-3,6-14,17H,1,4-5,15-16,18H2,(H,26,27);(H,6,7).
What are the key properties of 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 481.52 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).