N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide

C21H16BrClF6N2O4S — CID 91295652

IUPACN-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H16BrClF6N2O4S/c1-10(36(2,33)34)18(32)30-16-4-3-11(5-15(16)23)17-9-19(35-31-17,21(27,28)29)12-6-13(20(24,25)26)8-14(22)7-12/h3-10,31H,1-2H3,(H,30,32)
InChIKeyFAZKUAGGYNILJW-UHFFFAOYSA-N
MW621.78 g/mol
LogP5.83
Rot. Bonds5

About N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide

N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide (PubChem CID 91295652) has the molecular formula C21H16BrClF6N2O4S and a molecular weight of 621.78 g/mol. Its IUPAC name is N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide
PubChem CID91295652
Molecular FormulaC21H16BrClF6N2O4S
Molecular Weight621.78 g/mol
Exact Mass619.96
IUPAC NameN-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H16BrClF6N2O4S/c1-10(36(2,33)34)18(32)30-16-4-3-11(5-15(16)23)17-9-19(35-31-17,21(27,28)29)12-6-13(20(24,25)26)8-14(22)7-12/h3-10,31H,1-2H3,(H,30,32)
InChIKeyFAZKUAGGYNILJW-UHFFFAOYSA-N
XLogP5.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide 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

5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91262077
4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 91281643
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90694416
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
CID 123872609
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 123383690
propyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91006998
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940837
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 104517140

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide (CID 91295652) is N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide is CC(C(=O)Nc1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide?
The InChIKey is FAZKUAGGYNILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClF6N2O4S/c1-10(36(2,33)34)18(32)30-16-4-3-11(5-15(16)23)17-9-19(35-31-17,21(27,28)29)12-6-13(20(24,25)26)8-14(22)7-12/h3-10,31H,1-2H3,(H,30,32).
What are the key properties of N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide?
N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide has a molecular weight of 621.78 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 91295652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).