1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one

C23H20Cl2F4N2O2 — CID 123503269

IUPAC1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)ON3)cc2)C1
InChIInChI=1S/C23H20Cl2F4N2O2/c1-13(2)20(32)31-11-21(26,12-31)15-5-3-14(4-6-15)19-10-22(33-30-19,23(27,28)29)16-7-17(24)9-18(25)8-16/h3-10,13,30H,11-12H2,1-2H3
InChIKeyQXDUHRYGEFBBKM-UHFFFAOYSA-N
MW503.32 g/mol
LogP5.99
Rot. Bonds4

About 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one

1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 123503269) has the molecular formula C23H20Cl2F4N2O2 and a molecular weight of 503.32 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
PubChem CID123503269
Molecular FormulaC23H20Cl2F4N2O2
Molecular Weight503.32 g/mol
Exact Mass502.08
IUPAC Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)ON3)cc2)C1
InChIInChI=1S/C23H20Cl2F4N2O2/c1-13(2)20(32)31-11-21(26,12-31)15-5-3-14(4-6-15)19-10-22(33-30-19,23(27,28)29)16-7-17(24)9-18(25)8-16/h3-10,13,30H,11-12H2,1-2H3
InChIKeyQXDUHRYGEFBBKM-UHFFFAOYSA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 123989197
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 123343621
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
CID 123872609
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-2-methylsulfanylpropan-1-one
CID 123515187
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide
CID 123774623
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 57489434
2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
CID 123361859
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate
CID 123709444
[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1,1-dioxothietan-3-yl)methanone
CID 123568235
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 91399879
[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123962163

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one (CID 123503269) is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)ON3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is QXDUHRYGEFBBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F4N2O2/c1-13(2)20(32)31-11-21(26,12-31)15-5-3-14(4-6-15)19-10-22(33-30-19,23(27,28)29)16-7-17(24)9-18(25)8-16/h3-10,13,30H,11-12H2,1-2H3.
What are the key properties of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 503.32 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 123503269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).