1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone

C22H21Cl2FN2O3 — CID 58079789

IUPAC1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)cc(Cl)c4)C3)cc2)C1
InChIInChI=1S/C22H21Cl2FN2O3/c1-21(16-7-17(23)9-18(24)8-16)10-19(26-30-21)14-3-5-15(6-4-14)22(25)12-27(13-22)20(28)11-29-2/h3-9H,10-13H2,1-2H3
InChIKeyNUXLQUKYMURGIR-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.69
Rot. Bonds5

About 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone

1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone (PubChem CID 58079789) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
PubChem CID58079789
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)cc(Cl)c4)C3)cc2)C1
InChIInChI=1S/C22H21Cl2FN2O3/c1-21(16-7-17(23)9-18(24)8-16)10-19(26-30-21)14-3-5-15(6-4-14)22(25)12-27(13-22)20(28)11-29-2/h3-9H,10-13H2,1-2H3
InChIKeyNUXLQUKYMURGIR-UHFFFAOYSA-N
XLogP4.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone (CID 58079789) is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)cc(Cl)c4)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone?
The InChIKey is NUXLQUKYMURGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-21(16-7-17(23)9-18(24)8-16)10-19(26-30-21)14-3-5-15(6-4-14)22(25)12-27(13-22)20(28)11-29-2/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone?
1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone has a molecular weight of 451.33 g/mol, XLogP of 4.69, 5 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-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 58079789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).