3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole

C21H20F4N2O — CID 58079816

IUPAC3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESCc1cc(C(F)(F)F)cc(C2(C)CC(c3ccc(C4(F)CNC4)cc3)=NO2)c1
InChIInChI=1S/C21H20F4N2O/c1-13-7-16(9-17(8-13)21(23,24)25)19(2)10-18(27-28-19)14-3-5-15(6-4-14)20(22)11-26-12-20/h3-9,26H,10-12H2,1-2H3
InChIKeyVKJLYVKAQDOCHK-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.82
Rot. Bonds3

About 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole

3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole (PubChem CID 58079816) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole
PubChem CID58079816
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole
SMILESCc1cc(C(F)(F)F)cc(C2(C)CC(c3ccc(C4(F)CNC4)cc3)=NO2)c1
InChIInChI=1S/C21H20F4N2O/c1-13-7-16(9-17(8-13)21(23,24)25)19(2)10-18(27-28-19)14-3-5-15(6-4-14)20(22)11-26-12-20/h3-9,26H,10-12H2,1-2H3
InChIKeyVKJLYVKAQDOCHK-UHFFFAOYSA-N
XLogP4.82
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The IUPAC name of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole (CID 58079816) is 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole.
What is the SMILES notation for 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The canonical SMILES for 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole is Cc1cc(C(F)(F)F)cc(C2(C)CC(c3ccc(C4(F)CNC4)cc3)=NO2)c1.
What is the InChIKey of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
The InChIKey is VKJLYVKAQDOCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O/c1-13-7-16(9-17(8-13)21(23,24)25)19(2)10-18(27-28-19)14-3-5-15(6-4-14)20(22)11-26-12-20/h3-9,26H,10-12H2,1-2H3.
What are the key properties of 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole?
3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole has a molecular weight of 392.40 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazole is sourced from PubChem (CID 58079816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).