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

C23H23Cl2F3N2O2S — CID 25144323

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
SMILESCSCCC(C)NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C23H23Cl2F3N2O2S/c1-13-8-15(4-5-19(13)21(31)29-14(2)6-7-33-3)20-12-22(32-30-20,23(26,27)28)16-9-17(24)11-18(25)10-16/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,29,31)
InChIKeyXSJJQOGRLLXCOC-UHFFFAOYSA-N
MW519.42 g/mol
LogP6.76
Rot. Bonds7

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide (PubChem CID 25144323) has the molecular formula C23H23Cl2F3N2O2S and a molecular weight of 519.42 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
PubChem CID25144323
Molecular FormulaC23H23Cl2F3N2O2S
Molecular Weight519.42 g/mol
Exact Mass518.08
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
SMILESCSCCC(C)NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C23H23Cl2F3N2O2S/c1-13-8-15(4-5-19(13)21(31)29-14(2)6-7-33-3)20-12-22(32-30-20,23(26,27)28)16-9-17(24)11-18(25)10-16/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,29,31)
InChIKeyXSJJQOGRLLXCOC-UHFFFAOYSA-N
XLogP6.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 56.76
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-(4-methylsulfanylbutan-2-yl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide (CID 25144323) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide is CSCCC(C)NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
The InChIKey is XSJJQOGRLLXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O2S/c1-13-8-15(4-5-19(13)21(31)29-14(2)6-7-33-3)20-12-22(32-30-20,23(26,27)28)16-9-17(24)11-18(25)10-16/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,29,31).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide has a molecular weight of 519.42 g/mol, XLogP of 6.76, 7 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-(4-methylsulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 25144323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).