6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline

C25H16BrF3N4 — CID 44546131

IUPAC6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline
SMILESFC(F)(F)c1cccc(Cc2nc(-c3ccc4ncccc4c3)c(-c3cccc(Br)n3)[nH]2)c1
InChIInChI=1S/C25H16BrF3N4/c26-21-8-2-7-20(31-21)24-23(17-9-10-19-16(14-17)5-3-11-30-19)32-22(33-24)13-15-4-1-6-18(12-15)25(27,28)29/h1-12,14H,13H2,(H,32,33)
InChIKeyOHLQWXMDGMCZPE-UHFFFAOYSA-N
MW509.33 g/mol
LogP7.06
Rot. Bonds4

About 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline

6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline (PubChem CID 44546131) has the molecular formula C25H16BrF3N4 and a molecular weight of 509.33 g/mol. Its IUPAC name is 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline.

Molecular Properties

Compound Name6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline
PubChem CID44546131
Molecular FormulaC25H16BrF3N4
Molecular Weight509.33 g/mol
Exact Mass508.05
IUPAC Name6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline
SMILESFC(F)(F)c1cccc(Cc2nc(-c3ccc4ncccc4c3)c(-c3cccc(Br)n3)[nH]2)c1
InChIInChI=1S/C25H16BrF3N4/c26-21-8-2-7-20(31-21)24-23(17-9-10-19-16(14-17)5-3-11-30-19)32-22(33-24)13-15-4-1-6-18(12-15)25(27,28)29/h1-12,14H,13H2,(H,32,33)
InChIKeyOHLQWXMDGMCZPE-UHFFFAOYSA-N
XLogP7.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline?
The IUPAC name of 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline (CID 44546131) is 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline.
What is the SMILES notation for 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline?
The canonical SMILES for 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline is FC(F)(F)c1cccc(Cc2nc(-c3ccc4ncccc4c3)c(-c3cccc(Br)n3)[nH]2)c1.
What is the InChIKey of 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline?
The InChIKey is OHLQWXMDGMCZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF3N4/c26-21-8-2-7-20(31-21)24-23(17-9-10-19-16(14-17)5-3-11-30-19)32-22(33-24)13-15-4-1-6-18(12-15)25(27,28)29/h1-12,14H,13H2,(H,32,33).
What are the key properties of 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline?
6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline has a molecular weight of 509.33 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-bromo-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]quinoline is sourced from PubChem (CID 44546131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).