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

C20H14BrCl2F3N2O2S — CID 71506754

IUPAC2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide
SMILESO=C(NC1CSC1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C20H14BrCl2F3N2O2S/c21-16-3-10(1-2-15(16)18(29)27-14-8-31-9-14)17-7-19(30-28-17,20(24,25)26)11-4-12(22)6-13(23)5-11/h1-6,14H,7-9H2,(H,27,29)
InChIKeyANXLNWCVIUXCJS-UHFFFAOYSA-N
MW554.22 g/mol
LogP6.18
Rot. Bonds4

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

2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide (PubChem CID 71506754) has the molecular formula C20H14BrCl2F3N2O2S and a molecular weight of 554.22 g/mol. Its IUPAC name is 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide
PubChem CID71506754
Molecular FormulaC20H14BrCl2F3N2O2S
Molecular Weight554.22 g/mol
Exact Mass551.93
IUPAC Name2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide
SMILESO=C(NC1CSC1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C20H14BrCl2F3N2O2S/c21-16-3-10(1-2-15(16)18(29)27-14-8-31-9-14)17-7-19(30-28-17,20(24,25)26)11-4-12(22)6-13(23)5-11/h1-6,14H,7-9H2,(H,27,29)
InChIKeyANXLNWCVIUXCJS-UHFFFAOYSA-N
XLogP6.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.22
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5S)-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4H-isoxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 71529307
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfanylethyl)benzamide
CID 25144320
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-methylsulfinylethyl)benzamide
CID 25144321
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 25144323
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide
CID 25144609
4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44631923
4-[5-(3,5-dichlorophenyl)-4-methylsulfanyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 46916471
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide
CID 53240998
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 53355389
4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53377992

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide?
The IUPAC name of 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide (CID 71506754) is 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide?
The canonical SMILES for 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide is O=C(NC1CSC1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide?
The InChIKey is ANXLNWCVIUXCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2F3N2O2S/c21-16-3-10(1-2-15(16)18(29)27-14-8-31-9-14)17-7-19(30-28-17,20(24,25)26)11-4-12(22)6-13(23)5-11/h1-6,14H,7-9H2,(H,27,29).
What are the key properties of 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide?
2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide has a molecular weight of 554.22 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 71506754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).