tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid

C21H19Cl2F3N2O3 — CID 66696736

IUPACtert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H19Cl2F3N2O3/c1-19(2,3)28(18(29)30)16-6-4-5-12(7-16)17-11-20(31-27-17,21(24,25)26)13-8-14(22)10-15(23)9-13/h4-10H,11H2,1-3H3,(H,29,30)
InChIKeyXVPWSHLNUPAVES-UHFFFAOYSA-N
MW475.29 g/mol
LogP6.86
Rot. Bonds3

About tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid

tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid (PubChem CID 66696736) has the molecular formula C21H19Cl2F3N2O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid
PubChem CID66696736
Molecular FormulaC21H19Cl2F3N2O3
Molecular Weight475.29 g/mol
Exact Mass474.07
IUPAC Nametert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H19Cl2F3N2O3/c1-19(2,3)28(18(29)30)16-6-4-5-12(7-16)17-11-20(31-27-17,21(24,25)26)13-8-14(22)10-15(23)9-13/h4-10H,11H2,1-3H3,(H,29,30)
InChIKeyXVPWSHLNUPAVES-UHFFFAOYSA-N
XLogP6.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.29
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-N-phenylaniline
CID 66726674
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid
CID 172679642
N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzamide
CID 59355683
N'-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylacetohydrazide
CID 56645446
3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 174722176
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-fluorobenzamide
CID 162600024
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
CID 66785131
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazine
CID 58533510
N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
CID 67256933
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid (CID 66696736) is tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid?
The InChIKey is XVPWSHLNUPAVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3/c1-19(2,3)28(18(29)30)16-6-4-5-12(7-16)17-11-20(31-27-17,21(24,25)26)13-8-14(22)10-15(23)9-13/h4-10H,11H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid?
tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid has a molecular weight of 475.29 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid is sourced from PubChem (CID 66696736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).