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

C21H19Cl2F3N2O2S — CID 54767671

IUPACN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H19Cl2F3N2O2S/c1-12-5-13(3-4-14(12)10-27-19(29)11-31-2)18-9-20(30-28-18,21(24,25)26)15-6-16(22)8-17(23)7-15/h3-8H,9-11H2,1-2H3,(H,27,29)
InChIKeyVUNAPFZCODPEQH-UHFFFAOYSA-N
MW491.36 g/mol
LogP5.86
Rot. Bonds6

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

N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide (PubChem CID 54767671) has the molecular formula C21H19Cl2F3N2O2S and a molecular weight of 491.36 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
PubChem CID54767671
Molecular FormulaC21H19Cl2F3N2O2S
Molecular Weight491.36 g/mol
Exact Mass490.05
IUPAC NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H19Cl2F3N2O2S/c1-12-5-13(3-4-14(12)10-27-19(29)11-31-2)18-9-20(30-28-18,21(24,25)26)15-6-16(22)8-17(23)7-15/h3-8H,9-11H2,1-2H3,(H,27,29)
InChIKeyVUNAPFZCODPEQH-UHFFFAOYSA-N
XLogP5.86
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.36
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide (CID 54767671) is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide is CSCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
The InChIKey is VUNAPFZCODPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O2S/c1-12-5-13(3-4-14(12)10-27-19(29)11-31-2)18-9-20(30-28-18,21(24,25)26)15-6-16(22)8-17(23)7-15/h3-8H,9-11H2,1-2H3,(H,27,29).
What are the key properties of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide has a molecular weight of 491.36 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 54767671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).