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

C21H14F10N2O — CID 87126964

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC(c3ccc(C4(F)CNC4)cc3)=NO2)c1
InChIInChI=1S/C21H14F10N2O/c22-17(9-32-10-17)12-3-1-11(2-4-12)16-8-18(34-33-16,21(29,30)31)13-5-14(19(23,24)25)7-15(6-13)20(26,27)28/h1-7,32H,8-10H2
InChIKeyLDFMYXALWKVACU-UHFFFAOYSA-N
MW500.34 g/mol
LogP6.07
Rot. Bonds3

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 87126964) has the molecular formula C21H14F10N2O and a molecular weight of 500.34 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID87126964
Molecular FormulaC21H14F10N2O
Molecular Weight500.34 g/mol
Exact Mass500.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC(c3ccc(C4(F)CNC4)cc3)=NO2)c1
InChIInChI=1S/C21H14F10N2O/c22-17(9-32-10-17)12-3-1-11(2-4-12)16-8-18(34-33-16,21(29,30)31)13-5-14(19(23,24)25)7-15(6-13)20(26,27)28/h1-7,32H,8-10H2
InChIKeyLDFMYXALWKVACU-UHFFFAOYSA-N
XLogP6.07
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 87126964) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is FC(F)(F)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC(c3ccc(C4(F)CNC4)cc3)=NO2)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is LDFMYXALWKVACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F10N2O/c22-17(9-32-10-17)12-3-1-11(2-4-12)16-8-18(34-33-16,21(29,30)31)13-5-14(19(23,24)25)7-15(6-13)20(26,27)28/h1-7,32H,8-10H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 500.34 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 87126964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).