1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone

C23H18Cl2F6N2O3 — CID 56650972

IUPAC1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H18Cl2F6N2O3/c1-35-11-19(34)33-9-14(10-33)12-2-4-13(5-3-12)18-8-21(36-32-18,23(29,30)31)15-6-16(22(26,27)28)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3
InChIKeyJFOYJSTVJABOAS-UHFFFAOYSA-N
MW555.30 g/mol
LogP6.17
Rot. Bonds5

About 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone

1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone (PubChem CID 56650972) has the molecular formula C23H18Cl2F6N2O3 and a molecular weight of 555.30 g/mol. Its IUPAC name is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
PubChem CID56650972
Molecular FormulaC23H18Cl2F6N2O3
Molecular Weight555.30 g/mol
Exact Mass554.06
IUPAC Name1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H18Cl2F6N2O3/c1-35-11-19(34)33-9-14(10-33)12-2-4-13(5-3-12)18-8-21(36-32-18,23(29,30)31)15-6-16(22(26,27)28)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3
InChIKeyJFOYJSTVJABOAS-UHFFFAOYSA-N
XLogP6.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.30
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-(3-Fluoro-3-(4-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)phenyl)azetidin-1-yl)ethanone
CID 56650293
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
CID 56650294
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone
CID 56650295
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 56650296
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one
CID 56650297
1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one
CID 56650298
Cyclopropyl(3-fluoro-3-(4-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)phenyl)azetidin-1-yl)methanone
CID 56650627
3,3,3-trifluoro-1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one
CID 56650632
2-cyclopropyl-1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 56650633
1-(3-Fluoro-3-(4-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)phenyl)azetidin-1-yl)butan-1-one
CID 56650634
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
CID 56650635
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone
CID 56650636

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone (CID 56650972) is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
The InChIKey is JFOYJSTVJABOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F6N2O3/c1-35-11-19(34)33-9-14(10-33)12-2-4-13(5-3-12)18-8-21(36-32-18,23(29,30)31)15-6-16(22(26,27)28)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3.
What are the key properties of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone?
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone has a molecular weight of 555.30 g/mol, XLogP of 6.17, 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-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 56650972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).