4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide

C21H19Cl2F3N2O3S — CID 25144321

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCCS(C)=O
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-12-7-13(3-4-17(12)19(29)27-5-6-32(2)30)18-11-20(31-28-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h3-4,7-10H,5-6,11H2,1-2H3,(H,27,29)
InChIKeyGUVQETRXTSZKIE-UHFFFAOYSA-N
MW507.36 g/mol
LogP4.99
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide (PubChem CID 25144321) has the molecular formula C21H19Cl2F3N2O3S and a molecular weight of 507.36 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide
PubChem CID25144321
Molecular FormulaC21H19Cl2F3N2O3S
Molecular Weight507.36 g/mol
Exact Mass506.04
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCCS(C)=O
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-12-7-13(3-4-17(12)19(29)27-5-6-32(2)30)18-11-20(31-28-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h3-4,7-10H,5-6,11H2,1-2H3,(H,27,29)
InChIKeyGUVQETRXTSZKIE-UHFFFAOYSA-N
XLogP4.99
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide (CID 25144321) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCCS(C)=O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide?
The InChIKey is GUVQETRXTSZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3S/c1-12-7-13(3-4-17(12)19(29)27-5-6-32(2)30)18-11-20(31-28-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h3-4,7-10H,5-6,11H2,1-2H3,(H,27,29).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide has a molecular weight of 507.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide is sourced from PubChem (CID 25144321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).