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

C22H14Cl3F7N2O2 — CID 56650632

IUPAC3,3,3-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
SMILESO=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H14Cl3F7N2O2/c23-14-5-13(6-15(24)18(14)25)20(22(30,31)32)7-16(33-36-20)11-1-3-12(4-2-11)19(26)9-34(10-19)17(35)8-21(27,28)29/h1-6H,7-10H2
InChIKeyAQMZDAINZANVOS-UHFFFAOYSA-N
MW577.71 g/mol
LogP7.19
Rot. Bonds4

About 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

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 (PubChem CID 56650632) has the molecular formula C22H14Cl3F7N2O2 and a molecular weight of 577.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,3-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
PubChem CID56650632
Molecular FormulaC22H14Cl3F7N2O2
Molecular Weight577.71 g/mol
Exact Mass576.00
IUPAC Name3,3,3-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
SMILESO=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H14Cl3F7N2O2/c23-14-5-13(6-15(24)18(14)25)20(22(30,31)32)7-16(33-36-20)11-1-3-12(4-2-11)19(26)9-34(10-19)17(35)8-21(27,28)29/h1-6H,7-10H2
InChIKeyAQMZDAINZANVOS-UHFFFAOYSA-N
XLogP7.19
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
CID 44628300
N-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole-3-yl]phenyl]methyl-2-ethylthio-N-methylacetamide
CID 49763423
N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
CID 53476971
N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide
CID 53476972
N-{2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl}cyclopropanecarboxamide
CID 53476973
N-{2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl}cyclobutanecarboxamide
CID 53476974
N-{2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl}propanamide
CID 53476975
N-{2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl}-3-methylbutanamide
CID 53477081
N-ethyl-N'-{2-fluoro-5-[5-(3,4,5-trichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-benzyl}-malonamide
CID 53477313
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is AQMZDAINZANVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3F7N2O2/c23-14-5-13(6-15(24)18(14)25)20(22(30,31)32)7-16(33-36-20)11-1-3-12(4-2-11)19(26)9-34(10-19)17(35)8-21(27,28)29/h1-6H,7-10H2.
What are the key properties of 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?
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 has a molecular weight of 577.71 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56650632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).