tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid

C23H20Cl2F6N2O4 — CID 87303764

IUPACtert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C23H20Cl2F6N2O4/c1-20(2,3)33(18(34)35)10-12-4-5-16(9-17(12)22(26,27)28)32-11-21(23(29,30)31,37-19(32)36)13-6-14(24)8-15(25)7-13/h4-9H,10-11H2,1-3H3,(H,34,35)
InChIKeyBGXAVMIARYABHG-UHFFFAOYSA-N
MW573.32 g/mol
LogP7.71
Rot. Bonds4

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

tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 87303764) has the molecular formula C23H20Cl2F6N2O4 and a molecular weight of 573.32 g/mol. Its IUPAC name is tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID87303764
Molecular FormulaC23H20Cl2F6N2O4
Molecular Weight573.32 g/mol
Exact Mass572.07
IUPAC Nametert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C23H20Cl2F6N2O4/c1-20(2,3)33(18(34)35)10-12-4-5-16(9-17(12)22(26,27)28)32-11-21(23(29,30)31,37-19(32)36)13-6-14(24)8-15(25)7-13/h4-9H,10-11H2,1-3H3,(H,34,35)
InChIKeyBGXAVMIARYABHG-UHFFFAOYSA-N
XLogP7.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.32
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 87303764) is tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is BGXAVMIARYABHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F6N2O4/c1-20(2,3)33(18(34)35)10-12-4-5-16(9-17(12)22(26,27)28)32-11-21(23(29,30)31,37-19(32)36)13-6-14(24)8-15(25)7-13/h4-9H,10-11H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?
tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 573.32 g/mol, XLogP of 7.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 87303764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).