2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol

C28H27F3N6O2 — CID 25193293

IUPAC2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol
SMILESCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1O
InChIInChI=1S/C28H27F3N6O2/c1-17-8-9-18(16-22(17)38)26-32-19-4-2-6-21(24(19)34-26)37-12-10-36(11-13-37)14-15-39-23-7-3-5-20-25(23)35-27(33-20)28(29,30)31/h2-9,16,38H,10-15H2,1H3,(H,32,34)(H,33,35)
InChIKeyJDIARAXZGZUGBT-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.34
Rot. Bonds6

About 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol

2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol (PubChem CID 25193293) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol
PubChem CID25193293
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol
SMILESCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1O
InChIInChI=1S/C28H27F3N6O2/c1-17-8-9-18(16-22(17)38)26-32-19-4-2-6-21(24(19)34-26)37-12-10-36(11-13-37)14-15-39-23-7-3-5-20-25(23)35-27(33-20)28(29,30)31/h2-9,16,38H,10-15H2,1H3,(H,32,34)(H,33,35)
InChIKeyJDIARAXZGZUGBT-UHFFFAOYSA-N
XLogP5.34
TPSA93.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol?
The IUPAC name of 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol (CID 25193293) is 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol?
The canonical SMILES for 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol is Cc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1O.
What is the InChIKey of 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol?
The InChIKey is JDIARAXZGZUGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-17-8-9-18(16-22(17)38)26-32-19-4-2-6-21(24(19)34-26)37-12-10-36(11-13-37)14-15-39-23-7-3-5-20-25(23)35-27(33-20)28(29,30)31/h2-9,16,38H,10-15H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol?
2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol has a molecular weight of 536.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 25193293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).