3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol

C34H31F3N6O2 — CID 11548981

IUPAC3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol
SMILESOc1cccc(Cc2ccc(-c3nc4c(N5CCN(CCOc6cccc7[nH]c(C(F)(F)F)nc67)CC5)cccc4[nH]3)cc2)c1
InChIInChI=1S/C34H31F3N6O2/c35-34(36,37)33-39-27-7-3-9-29(31(27)41-33)45-19-18-42-14-16-43(17-15-42)28-8-2-6-26-30(28)40-32(38-26)24-12-10-22(11-13-24)20-23-4-1-5-25(44)21-23/h1-13,21,44H,14-20H2,(H,38,40)(H,39,41)
InChIKeyAFEWNGAZYWWNRY-UHFFFAOYSA-N
MW612.66 g/mol
LogP6.62
Rot. Bonds8

About 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol

3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol (PubChem CID 11548981) has the molecular formula C34H31F3N6O2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol
PubChem CID11548981
Molecular FormulaC34H31F3N6O2
Molecular Weight612.66 g/mol
Exact Mass612.25
IUPAC Name3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol
SMILESOc1cccc(Cc2ccc(-c3nc4c(N5CCN(CCOc6cccc7[nH]c(C(F)(F)F)nc67)CC5)cccc4[nH]3)cc2)c1
InChIInChI=1S/C34H31F3N6O2/c35-34(36,37)33-39-27-7-3-9-29(31(27)41-33)45-19-18-42-14-16-43(17-15-42)28-8-2-6-26-30(28)40-32(38-26)24-12-10-22(11-13-24)20-23-4-1-5-25(44)21-23/h1-13,21,44H,14-20H2,(H,38,40)(H,39,41)
InChIKeyAFEWNGAZYWWNRY-UHFFFAOYSA-N
XLogP6.62
TPSA93.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol?
The IUPAC name of 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol (CID 11548981) is 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol.
What is the SMILES notation for 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol?
The canonical SMILES for 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol is Oc1cccc(Cc2ccc(-c3nc4c(N5CCN(CCOc6cccc7[nH]c(C(F)(F)F)nc67)CC5)cccc4[nH]3)cc2)c1.
What is the InChIKey of 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol?
The InChIKey is AFEWNGAZYWWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O2/c35-34(36,37)33-39-27-7-3-9-29(31(27)41-33)45-19-18-42-14-16-43(17-15-42)28-8-2-6-26-30(28)40-32(38-26)24-12-10-22(11-13-24)20-23-4-1-5-25(44)21-23/h1-13,21,44H,14-20H2,(H,38,40)(H,39,41).
What are the key properties of 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol?
3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol has a molecular weight of 612.66 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]phenyl]methyl]phenol is sourced from PubChem (CID 11548981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).