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

C29H29F3N6O — CID 25193700

IUPAC2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C29H29F3N6O/c1-2-19-9-11-20(12-10-19)27-33-21-5-3-7-23(25(21)35-27)38-15-13-37(14-16-38)17-18-39-24-8-4-6-22-26(24)36-28(34-22)29(30,31)32/h3-12H,2,13-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyQHVQCMAHEGNPBI-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.89
Rot. Bonds7

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

2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25193700) has the molecular formula C29H29F3N6O and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID25193700
Molecular FormulaC29H29F3N6O
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C29H29F3N6O/c1-2-19-9-11-20(12-10-19)27-33-21-5-3-7-23(25(21)35-27)38-15-13-37(14-16-38)17-18-39-24-8-4-6-22-26(24)36-28(34-22)29(30,31)32/h3-12H,2,13-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyQHVQCMAHEGNPBI-UHFFFAOYSA-N
XLogP5.89
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25193700) is 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is QHVQCMAHEGNPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-2-19-9-11-20(12-10-19)27-33-21-5-3-7-23(25(21)35-27)38-15-13-37(14-16-38)17-18-39-24-8-4-6-22-26(24)36-28(34-22)29(30,31)32/h3-12H,2,13-18H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 534.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25193700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).