6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline

C21H17BrF3N5 — CID 10457674

IUPAC6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline
SMILESFC(F)(F)c1cc(Br)c2nc(N3CCN(c4ccc5ncccc5c4)CC3)[nH]c2c1
InChIInChI=1S/C21H17BrF3N5/c22-16-11-14(21(23,24)25)12-18-19(16)28-20(27-18)30-8-6-29(7-9-30)15-3-4-17-13(10-15)2-1-5-26-17/h1-5,10-12H,6-9H2,(H,27,28)
InChIKeyNVFBUELOZYRGDY-UHFFFAOYSA-N
MW476.30 g/mol
LogP5.22
Rot. Bonds2

About 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline

6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline (PubChem CID 10457674) has the molecular formula C21H17BrF3N5 and a molecular weight of 476.30 g/mol. Its IUPAC name is 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline
PubChem CID10457674
Molecular FormulaC21H17BrF3N5
Molecular Weight476.30 g/mol
Exact Mass475.06
IUPAC Name6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline
SMILESFC(F)(F)c1cc(Br)c2nc(N3CCN(c4ccc5ncccc5c4)CC3)[nH]c2c1
InChIInChI=1S/C21H17BrF3N5/c22-16-11-14(21(23,24)25)12-18-19(16)28-20(27-18)30-8-6-29(7-9-30)15-3-4-17-13(10-15)2-1-5-26-17/h1-5,10-12H,6-9H2,(H,27,28)
InChIKeyNVFBUELOZYRGDY-UHFFFAOYSA-N
XLogP5.22
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline?
The IUPAC name of 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline (CID 10457674) is 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline is FC(F)(F)c1cc(Br)c2nc(N3CCN(c4ccc5ncccc5c4)CC3)[nH]c2c1.
What is the InChIKey of 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline?
The InChIKey is NVFBUELOZYRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N5/c22-16-11-14(21(23,24)25)12-18-19(16)28-20(27-18)30-8-6-29(7-9-30)15-3-4-17-13(10-15)2-1-5-26-17/h1-5,10-12H,6-9H2,(H,27,28).
What are the key properties of 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline?
6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline has a molecular weight of 476.30 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline is sourced from PubChem (CID 10457674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).