4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one

C18H12F5NO5S — CID 18754782

IUPAC4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one
SMILESCc1ccc(-n2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)coc2=O)cc1OC(F)(F)F
InChIInChI=1S/C18H12F5NO5S/c1-9-3-4-11(7-15(9)29-18(21,22)23)24-14(8-28-17(24)25)10-5-12(19)16(13(20)6-10)30(2,26)27/h3-8H,1-2H3
InChIKeyQLDNKJVAWPKVHX-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.99
Rot. Bonds4

About 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one

4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one (PubChem CID 18754782) has the molecular formula C18H12F5NO5S and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one
PubChem CID18754782
Molecular FormulaC18H12F5NO5S
Molecular Weight449.35 g/mol
Exact Mass449.04
IUPAC Name4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one
SMILESCc1ccc(-n2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)coc2=O)cc1OC(F)(F)F
InChIInChI=1S/C18H12F5NO5S/c1-9-3-4-11(7-15(9)29-18(21,22)23)24-14(8-28-17(24)25)10-5-12(19)16(13(20)6-10)30(2,26)27/h3-8H,1-2H3
InChIKeyQLDNKJVAWPKVHX-UHFFFAOYSA-N
XLogP3.99
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one with MolForge

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Related Compounds

4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile
CID 18754910
2,6-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22746827
2,6-difluoro-4-[3-[4-methyl-3-(trifluoromethoxy)phenyl]-2-pyridinyl]benzenesulfonamide
CID 22745954
1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 22745597
1-methyl-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999451
4-(4-methylphenyl)-3-phenyl-1,3-oxazol-2-one
CID 20768022
4-[3-(4-bromophenyl)-2-oxo-1,3-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745615
3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene
CID 18183374
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
CID 123960607
4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene
CID 90224248
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazole
CID 22746746
5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 22745619

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one?
The IUPAC name of 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one (CID 18754782) is 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one.
What is the SMILES notation for 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one?
The canonical SMILES for 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one is Cc1ccc(-n2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)coc2=O)cc1OC(F)(F)F.
What is the InChIKey of 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one?
The InChIKey is QLDNKJVAWPKVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO5S/c1-9-3-4-11(7-15(9)29-18(21,22)23)24-14(8-28-17(24)25)10-5-12(19)16(13(20)6-10)30(2,26)27/h3-8H,1-2H3.
What are the key properties of 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one?
4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one has a molecular weight of 449.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one is sourced from PubChem (CID 18754782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).