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

C31H33F3N6O — CID 25193798

IUPAC2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C31H33F3N6O/c1-30(2,3)21-12-10-20(11-13-21)28-35-22-6-4-8-24(26(22)37-28)40-16-14-39(15-17-40)18-19-41-25-9-5-7-23-27(25)38-29(36-23)31(32,33)34/h4-13H,14-19H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyUBUCIIFBJIRGAF-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.62
Rot. Bonds6

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

2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25193798) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID25193798
Molecular FormulaC31H33F3N6O
Molecular Weight562.64 g/mol
Exact Mass562.27
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C31H33F3N6O/c1-30(2,3)21-12-10-20(11-13-21)28-35-22-6-4-8-24(26(22)37-28)40-16-14-39(15-17-40)18-19-41-25-9-5-7-23-27(25)38-29(36-23)31(32,33)34/h4-13H,14-19H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyUBUCIIFBJIRGAF-UHFFFAOYSA-N
XLogP6.62
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25193798) is 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is UBUCIIFBJIRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O/c1-30(2,3)21-12-10-20(11-13-21)28-35-22-6-4-8-24(26(22)37-28)40-16-14-39(15-17-40)18-19-41-25-9-5-7-23-27(25)38-29(36-23)31(32,33)34/h4-13H,14-19H2,1-3H3,(H,35,37)(H,36,38).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 562.64 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25193798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).