4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole

C22H17BrF3N3O2 — CID 122627822

IUPAC4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc(OC(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C22H17BrF3N3O2/c1-12-11-29(13(2)27-12)19-9-6-16(23)10-18(19)20-21(30-14(3)28-20)15-4-7-17(8-5-15)31-22(24,25)26/h4-11H,1-3H3
InChIKeyJOESFLRFHRECGQ-UHFFFAOYSA-N
MW492.30 g/mol
LogP6.78
Rot. Bonds4

About 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole

4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (PubChem CID 122627822) has the molecular formula C22H17BrF3N3O2 and a molecular weight of 492.30 g/mol. Its IUPAC name is 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
PubChem CID122627822
Molecular FormulaC22H17BrF3N3O2
Molecular Weight492.30 g/mol
Exact Mass491.05
IUPAC Name4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc(OC(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C22H17BrF3N3O2/c1-12-11-29(13(2)27-12)19-9-6-16(23)10-18(19)20-21(30-14(3)28-20)15-4-7-17(8-5-15)31-22(24,25)26/h4-11H,1-3H3
InChIKeyJOESFLRFHRECGQ-UHFFFAOYSA-N
XLogP6.78
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.30
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The IUPAC name of 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (CID 122627822) is 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is Cc1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc(OC(F)(F)F)cc2)c(C)n1.
What is the InChIKey of 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The InChIKey is JOESFLRFHRECGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N3O2/c1-12-11-29(13(2)27-12)19-9-6-16(23)10-18(19)20-21(30-14(3)28-20)15-4-7-17(8-5-15)31-22(24,25)26/h4-11H,1-3H3.
What are the key properties of 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole has a molecular weight of 492.30 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(2,4-dimethylimidazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 122627822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).