1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone

C20H13ClF7NO2 — CID 156513628

IUPAC1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H13ClF7NO2/c1-9-5-11(3-4-13(9)10(2)30)16-8-18(31-29-16,20(26,27)28)14-6-12(19(23,24)25)7-15(21)17(14)22/h3-7H,8H2,1-2H3/t18-/m0/s1
InChIKeyUYJSHZBBMUOENV-SFHVURJKSA-N
MW467.77 g/mol
LogP6.59
Rot. Bonds3

About 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone

1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone (PubChem CID 156513628) has the molecular formula C20H13ClF7NO2 and a molecular weight of 467.77 g/mol. Its IUPAC name is 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
PubChem CID156513628
Molecular FormulaC20H13ClF7NO2
Molecular Weight467.77 g/mol
Exact Mass467.05
IUPAC Name1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H13ClF7NO2/c1-9-5-11(3-4-13(9)10(2)30)16-8-18(31-29-16,20(26,27)28)14-6-12(19(23,24)25)7-15(21)17(14)22/h3-7H,8H2,1-2H3/t18-/m0/s1
InChIKeyUYJSHZBBMUOENV-SFHVURJKSA-N
XLogP6.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone (CID 156513628) is 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone is CC(=O)c1ccc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
The InChIKey is UYJSHZBBMUOENV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H13ClF7NO2/c1-9-5-11(3-4-13(9)10(2)30)16-8-18(31-29-16,20(26,27)28)14-6-12(19(23,24)25)7-15(21)17(14)22/h3-7H,8H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone has a molecular weight of 467.77 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 156513628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).