2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C31H28F3N5O2 — CID 44524210

IUPAC2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCN(c4ccncc4)CC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C29H27N5.C2HF3O2/c1-2-7-28-27(6-1)31-29(32-28)25-5-3-4-24(20-25)23-10-8-22(9-11-23)21-33-16-18-34(19-17-33)26-12-14-30-15-13-26;3-2(4,5)1(6)7/h1-15,20H,16-19,21H2,(H,31,32);(H,6,7)
InChIKeyUFJFJAIZBFPKAG-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.25
Rot. Bonds5

About 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524210) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524210
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Name2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCN(c4ccncc4)CC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C29H27N5.C2HF3O2/c1-2-7-28-27(6-1)31-29(32-28)25-5-3-4-24(20-25)23-10-8-22(9-11-23)21-33-16-18-34(19-17-33)26-12-14-30-15-13-26;3-2(4,5)1(6)7/h1-15,20H,16-19,21H2,(H,31,32);(H,6,7)
InChIKeyUFJFJAIZBFPKAG-UHFFFAOYSA-N
XLogP6.25
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524890
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526462
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
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
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 44524232
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154891600
1-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidin-3-ol
CID 44526303
[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
6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44525259

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524210) is 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CN3CCN(c4ccncc4)CC3)cc2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is UFJFJAIZBFPKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5.C2HF3O2/c1-2-7-28-27(6-1)31-29(32-28)25-5-3-4-24(20-25)23-10-8-22(9-11-23)21-33-16-18-34(19-17-33)26-12-14-30-15-13-26;3-2(4,5)1(6)7/h1-15,20H,16-19,21H2,(H,31,32);(H,6,7).
What are the key properties of 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 559.59 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).