tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate

C28H22ClF3N2O4 — CID 155532294

IUPACtert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C28H22ClF3N2O4/c1-27(2,3)37-26(36)17-12-14-18(15-13-17)33-25(35)22-23(34-38-24(22)16-8-5-4-6-9-16)21-19(28(30,31)32)10-7-11-20(21)29/h4-15H,1-3H3,(H,33,35)
InChIKeyQKYNQIMGGOSFRD-UHFFFAOYSA-N
MW542.94 g/mol
LogP7.89
Rot. Bonds5

About tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate

tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate (PubChem CID 155532294) has the molecular formula C28H22ClF3N2O4 and a molecular weight of 542.94 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate
PubChem CID155532294
Molecular FormulaC28H22ClF3N2O4
Molecular Weight542.94 g/mol
Exact Mass542.12
IUPAC Nametert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C28H22ClF3N2O4/c1-27(2,3)37-26(36)17-12-14-18(15-13-17)33-25(35)22-23(34-38-24(22)16-8-5-4-6-9-16)21-19(28(30,31)32)10-7-11-20(21)29/h4-15H,1-3H3,(H,33,35)
InChIKeyQKYNQIMGGOSFRD-UHFFFAOYSA-N
XLogP7.89
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate (CID 155532294) is tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The InChIKey is QKYNQIMGGOSFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O4/c1-27(2,3)37-26(36)17-12-14-18(15-13-17)33-25(35)22-23(34-38-24(22)16-8-5-4-6-9-16)21-19(28(30,31)32)10-7-11-20(21)29/h4-15H,1-3H3,(H,33,35).
What are the key properties of tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate?
tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate has a molecular weight of 542.94 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 155532294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).