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

C22H14BrF6N3O2 — CID 90447120

IUPAC4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C22H14BrF6N3O2/c1-11-30-18(21(24,25)26)10-32(11)17-8-5-14(23)9-16(17)19-20(33-12(2)31-19)13-3-6-15(7-4-13)34-22(27,28)29/h3-10H,1-2H3
InChIKeyYSGZPCOBLWCDSE-UHFFFAOYSA-N
MW546.27 g/mol
LogP7.49
Rot. Bonds4

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

4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (PubChem CID 90447120) has the molecular formula C22H14BrF6N3O2 and a molecular weight of 546.27 g/mol. Its IUPAC name is 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
PubChem CID90447120
Molecular FormulaC22H14BrF6N3O2
Molecular Weight546.27 g/mol
Exact Mass545.02
IUPAC Name4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C22H14BrF6N3O2/c1-11-30-18(21(24,25)26)10-32(11)17-8-5-14(23)9-16(17)19-20(33-12(2)31-19)13-3-6-15(7-4-13)34-22(27,28)29/h3-10H,1-2H3
InChIKeyYSGZPCOBLWCDSE-UHFFFAOYSA-N
XLogP7.49
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 122599627
4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-methyl-1,3-oxazole
CID 90447392
2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
CID 90447074
2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447031
[4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 90447546
1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
CID 90447020
[2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447548
ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
CID 90462851
5-[6-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447140
[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]methanol
CID 90447274
5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447027
5-(3-chloro-5-fluorophenyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447528

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The IUPAC name of 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (CID 90447120) is 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is Cc1nc(-c2cc(Br)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The InChIKey is YSGZPCOBLWCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF6N3O2/c1-11-30-18(21(24,25)26)10-32(11)17-8-5-14(23)9-16(17)19-20(33-12(2)31-19)13-3-6-15(7-4-13)34-22(27,28)29/h3-10H,1-2H3.
What are the key properties of 4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole has a molecular weight of 546.27 g/mol, XLogP of 7.49, 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-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 90447120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).