4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole

C17H13F3N2O3S — CID 22746204

IUPAC4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole
SMILESCc1ncccc1-c1noc(CF)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C17H13F3N2O3S/c1-9-10(4-3-5-21-9)17-16(14(8-18)25-22-17)11-6-13(20)15(7-12(11)19)26(2,23)24/h3-7H,8H2,1-2H3
InChIKeyMCQKCBPGOIKIAM-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.86
Rot. Bonds4

About 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole

4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole (PubChem CID 22746204) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole.

Molecular Properties

Compound Name4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole
PubChem CID22746204
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole
SMILESCc1ncccc1-c1noc(CF)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C17H13F3N2O3S/c1-9-10(4-3-5-21-9)17-16(14(8-18)25-22-17)11-6-13(20)15(7-12(11)19)26(2,23)24/h3-7H,8H2,1-2H3
InChIKeyMCQKCBPGOIKIAM-UHFFFAOYSA-N
XLogP3.86
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745718
4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22747074
3-(4-fluoro-3-methylsulfonylphenyl)-2-methylpyridine
CID 90162747
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746311
2,5-difluoro-4-[5-(hydroxymethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746754
2,5-difluoro-4-[3-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]benzenesulfonamide
CID 22746874
4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745914
4-[3-(3-chloro-4-methylphenyl)-2-pyridinyl]-2,5-difluorobenzenesulfonamide
CID 22747285
4-(3,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(5-methyl-3-pyridinyl)-1,2-oxazole
CID 22747205
2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
[2-(2-methyl-3-pyridinyl)-8-methylsulfonylquinolin-3-yl]methanol
CID 66693225

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole?
The IUPAC name of 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole (CID 22746204) is 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole.
What is the SMILES notation for 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole?
The canonical SMILES for 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole is Cc1ncccc1-c1noc(CF)c1-c1cc(F)c(S(C)(=O)=O)cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole?
The InChIKey is MCQKCBPGOIKIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9-10(4-3-5-21-9)17-16(14(8-18)25-22-17)11-6-13(20)15(7-12(11)19)26(2,23)24/h3-7H,8H2,1-2H3.
What are the key properties of 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole?
4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole has a molecular weight of 382.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole is sourced from PubChem (CID 22746204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).