4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C18H14BrF6N5 — CID 11670445

IUPAC4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(Br)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C18H14BrF6N5/c19-12-8-10(17(20,21)22)9-13-14(12)28-16(27-13)30-6-4-29(5-7-30)15-11(18(23,24)25)2-1-3-26-15/h1-3,8-9H,4-7H2,(H,27,28)
InChIKeyVMJVHFCACDSBJP-UHFFFAOYSA-N
MW494.24 g/mol
LogP5.08
Rot. Bonds2

About 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11670445) has the molecular formula C18H14BrF6N5 and a molecular weight of 494.24 g/mol. Its IUPAC name is 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11670445
Molecular FormulaC18H14BrF6N5
Molecular Weight494.24 g/mol
Exact Mass493.03
IUPAC Name4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(Br)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C18H14BrF6N5/c19-12-8-10(17(20,21)22)9-13-14(12)28-16(27-13)30-6-4-29(5-7-30)15-11(18(23,24)25)2-1-3-26-15/h1-3,8-9H,4-7H2,(H,27,28)
InChIKeyVMJVHFCACDSBJP-UHFFFAOYSA-N
XLogP5.08
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.24
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11670445) is 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1cc(Br)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is VMJVHFCACDSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF6N5/c19-12-8-10(17(20,21)22)9-13-14(12)28-16(27-13)30-6-4-29(5-7-30)15-11(18(23,24)25)2-1-3-26-15/h1-3,8-9H,4-7H2,(H,27,28).
What are the key properties of 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 494.24 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11670445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).