2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

C28H29F3N4O3 — CID 44524178

IUPAC2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1
InChIInChI=1S/C26H28N4O.C2HF3O2/c31-17-16-29-12-14-30(15-13-29)19-20-8-10-21(11-9-20)22-4-3-5-23(18-22)26-27-24-6-1-2-7-25(24)28-26;3-2(4,5)1(6)7/h1-11,18,31H,12-17,19H2,(H,27,28);(H,6,7)
InChIKeyJHZHUBKNSTYVJQ-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.64
Rot. Bonds6

About 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 44524178) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID44524178
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1
InChIInChI=1S/C26H28N4O.C2HF3O2/c31-17-16-29-12-14-30(15-13-29)19-20-8-10-21(11-9-20)22-4-3-5-23(18-22)26-27-24-6-1-2-7-25(24)28-26;3-2(4,5)1(6)7/h1-11,18,31H,12-17,19H2,(H,27,28);(H,6,7)
InChIKeyJHZHUBKNSTYVJQ-UHFFFAOYSA-N
XLogP4.64
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (CID 44524178) is 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCN1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is JHZHUBKNSTYVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.C2HF3O2/c31-17-16-29-12-14-30(15-13-29)19-20-8-10-21(11-9-20)22-4-3-5-23(18-22)26-27-24-6-1-2-7-25(24)28-26;3-2(4,5)1(6)7/h1-11,18,31H,12-17,19H2,(H,27,28);(H,6,7).
What are the key properties of 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 526.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).