2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole

C31H26F4N6OS — CID 25194643

IUPAC2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESFc1ccc(-c2ccc(-c3nc4c(N5CCN(CCOc6cccc7[nH]c(C(F)(F)F)nc67)CC5)cccc4[nH]3)s2)cc1
InChIInChI=1S/C31H26F4N6OS/c32-20-9-7-19(8-10-20)25-11-12-26(43-25)29-36-21-3-1-5-23(27(21)38-29)41-15-13-40(14-16-41)17-18-42-24-6-2-4-22-28(24)39-30(37-22)31(33,34)35/h1-12H,13-18H2,(H,36,38)(H,37,39)
InChIKeyMRZALJNAUQBOHN-UHFFFAOYSA-N
MW606.65 g/mol
LogP7.19
Rot. Bonds7

About 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole

2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25194643) has the molecular formula C31H26F4N6OS and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID25194643
Molecular FormulaC31H26F4N6OS
Molecular Weight606.65 g/mol
Exact Mass606.18
IUPAC Name2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESFc1ccc(-c2ccc(-c3nc4c(N5CCN(CCOc6cccc7[nH]c(C(F)(F)F)nc67)CC5)cccc4[nH]3)s2)cc1
InChIInChI=1S/C31H26F4N6OS/c32-20-9-7-19(8-10-20)25-11-12-26(43-25)29-36-21-3-1-5-23(27(21)38-29)41-15-13-40(14-16-41)17-18-42-24-6-2-4-22-28(24)39-30(37-22)31(33,34)35/h1-12H,13-18H2,(H,36,38)(H,37,39)
InChIKeyMRZALJNAUQBOHN-UHFFFAOYSA-N
XLogP7.19
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25194643) is 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is Fc1ccc(-c2ccc(-c3nc4c(N5CCN(CCOc6cccc7[nH]c(C(F)(F)F)nc67)CC5)cccc4[nH]3)s2)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is MRZALJNAUQBOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6OS/c32-20-9-7-19(8-10-20)25-11-12-26(43-25)29-36-21-3-1-5-23(27(21)38-29)41-15-13-40(14-16-41)17-18-42-24-6-2-4-22-28(24)39-30(37-22)31(33,34)35/h1-12H,13-18H2,(H,36,38)(H,37,39).
What are the key properties of 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 606.65 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25194643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).