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

C21H19Cl2F3N2O2 — CID 91337188

IUPACN-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(C2=CC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C21H19Cl2F3N2O2/c1-19(2,3)27-18(29)13-6-4-12(5-7-13)17-11-20(30-28-17,21(24,25)26)14-8-9-15(22)16(23)10-14/h4-11,28H,1-3H3,(H,27,29)
InChIKeyBQAGLWZFHYRUMD-UHFFFAOYSA-N
MW459.30 g/mol
LogP5.86
Rot. Bonds3

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

N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide (PubChem CID 91337188) has the molecular formula C21H19Cl2F3N2O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide
PubChem CID91337188
Molecular FormulaC21H19Cl2F3N2O2
Molecular Weight459.30 g/mol
Exact Mass458.08
IUPAC NameN-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(C2=CC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C21H19Cl2F3N2O2/c1-19(2,3)27-18(29)13-6-4-12(5-7-13)17-11-20(30-28-17,21(24,25)26)14-8-9-15(22)16(23)10-14/h4-11,28H,1-3H3,(H,27,29)
InChIKeyBQAGLWZFHYRUMD-UHFFFAOYSA-N
XLogP5.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
CID 90866235
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 123343621
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-2-methylsulfanylpropan-1-one
CID 123515187
N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone
CID 123841152
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 123503269
[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123421478
3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide
CID 91513888
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine
CID 123869524
[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1,1-dioxothietan-3-yl)methanone
CID 123568235
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 91379496
5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91262077

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide (CID 91337188) is N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide is CC(C)(C)NC(=O)c1ccc(C2=CC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide?
The InChIKey is BQAGLWZFHYRUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O2/c1-19(2,3)27-18(29)13-6-4-12(5-7-13)17-11-20(30-28-17,21(24,25)26)14-8-9-15(22)16(23)10-14/h4-11,28H,1-3H3,(H,27,29).
What are the key properties of N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide?
N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide has a molecular weight of 459.30 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 91337188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).