2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C23H16BrF6N3O4 — CID 117074712

IUPAC2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1ccc(Cc2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14BrN3.2C2HF3O2/c20-16-4-1-13(2-5-16)11-19-22-17-6-3-15(12-18(17)23-19)14-7-9-21-10-8-14;2*3-2(4,5)1(6)7/h1-10,12H,11H2,(H,22,23);2*(H,6,7)
InChIKeyZCHLOQMVTFULPB-UHFFFAOYSA-N
MW592.29 g/mol
LogP6.24
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074712) has the molecular formula C23H16BrF6N3O4 and a molecular weight of 592.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074712
Molecular FormulaC23H16BrF6N3O4
Molecular Weight592.29 g/mol
Exact Mass591.02
IUPAC Name2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1ccc(Cc2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14BrN3.2C2HF3O2/c20-16-4-1-13(2-5-16)11-19-22-17-6-3-15(12-18(17)23-19)14-7-9-21-10-8-14;2*3-2(4,5)1(6)7/h1-10,12H,11H2,(H,22,23);2*(H,6,7)
InChIKeyZCHLOQMVTFULPB-UHFFFAOYSA-N
XLogP6.24
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.29
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) 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 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117074712) is 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is Brc1ccc(Cc2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZCHLOQMVTFULPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3.2C2HF3O2/c20-16-4-1-13(2-5-16)11-19-22-17-6-3-15(12-18(17)23-19)14-7-9-21-10-8-14;2*3-2(4,5)1(6)7/h1-10,12H,11H2,(H,22,23);2*(H,6,7).
What are the key properties of 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 592.29 g/mol, XLogP of 6.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).