2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole

C30H31F3N6O — CID 25193797

IUPAC2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H31F3N6O/c1-19(2)20-9-11-21(12-10-20)28-34-22-5-3-7-24(26(22)36-28)39-15-13-38(14-16-39)17-18-40-25-8-4-6-23-27(25)37-29(35-23)30(31,32)33/h3-12,19H,13-18H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyJBSJLJAZOOMRJT-UHFFFAOYSA-N
MW548.61 g/mol
LogP6.45
Rot. Bonds7

About 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole

2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25193797) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID25193797
Molecular FormulaC30H31F3N6O
Molecular Weight548.61 g/mol
Exact Mass548.25
IUPAC Name2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H31F3N6O/c1-19(2)20-9-11-21(12-10-20)28-34-22-5-3-7-24(26(22)36-28)39-15-13-38(14-16-39)17-18-40-25-8-4-6-23-27(25)37-29(35-23)30(31,32)33/h3-12,19H,13-18H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyJBSJLJAZOOMRJT-UHFFFAOYSA-N
XLogP6.45
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole 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-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25193797) is 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is CC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is JBSJLJAZOOMRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O/c1-19(2)20-9-11-21(12-10-20)28-34-22-5-3-7-24(26(22)36-28)39-15-13-38(14-16-39)17-18-40-25-8-4-6-23-27(25)37-29(35-23)30(31,32)33/h3-12,19H,13-18H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 548.61 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25193797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).