1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one

C22H20Cl2F2N2O3 — CID 118042603

IUPAC1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)c(F)c(Cl)c4)O3)cc2)C1
InChIInChI=1S/C22H20Cl2F2N2O3/c1-12(2)20(29)28-10-22(26,11-28)14-6-4-13(5-7-14)19-27-31-21(3,30-19)15-8-16(23)18(25)17(24)9-15/h4-9,12H,10-11H2,1-3H3
InChIKeyQHZLCURLWRBLBW-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.38
Rot. Bonds4

About 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 118042603) has the molecular formula C22H20Cl2F2N2O3 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
PubChem CID118042603
Molecular FormulaC22H20Cl2F2N2O3
Molecular Weight469.32 g/mol
Exact Mass468.08
IUPAC Name1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)c(F)c(Cl)c4)O3)cc2)C1
InChIInChI=1S/C22H20Cl2F2N2O3/c1-12(2)20(29)28-10-22(26,11-28)14-6-4-13(5-7-14)19-27-31-21(3,30-19)15-8-16(23)18(25)17(24)9-15/h4-9,12H,10-11H2,1-3H3
InChIKeyQHZLCURLWRBLBW-UHFFFAOYSA-N
XLogP5.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one (CID 118042603) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)c(F)c(Cl)c4)O3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is QHZLCURLWRBLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N2O3/c1-12(2)20(29)28-10-22(26,11-28)14-6-4-13(5-7-14)19-27-31-21(3,30-19)15-8-16(23)18(25)17(24)9-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one?
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 469.32 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118042603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).