1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one

C19H22F3NO4S — CID 58198447

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C19H22F3NO4S/c1-17(2,3)16-11-13(23-27-16)10-15(24)18(4,5)28(25,26)14-8-6-12(7-9-14)19(20,21)22/h6-9,11H,10H2,1-5H3
InChIKeyRVQPMTNDKHWISV-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.36
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (PubChem CID 58198447) has the molecular formula C19H22F3NO4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
PubChem CID58198447
Molecular FormulaC19H22F3NO4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C19H22F3NO4S/c1-17(2,3)16-11-13(23-27-16)10-15(24)18(4,5)28(25,26)14-8-6-12(7-9-14)19(20,21)22/h6-9,11H,10H2,1-5H3
InChIKeyRVQPMTNDKHWISV-UHFFFAOYSA-N
XLogP4.36
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (CID 58198447) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The InChIKey is RVQPMTNDKHWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4S/c1-17(2,3)16-11-13(23-27-16)10-15(24)18(4,5)28(25,26)14-8-6-12(7-9-14)19(20,21)22/h6-9,11H,10H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one has a molecular weight of 417.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 58198447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).