tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate

C28H23F3N2O3 — CID 59710976

IUPACtert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C28H23F3N2O3/c1-27(2,3)36-26(35)19-10-14-23-18(16-19)11-15-24(32-23)33-25(34)22-7-5-4-6-21(22)17-8-12-20(13-9-17)28(29,30)31/h4-16H,1-3H3,(H,32,33,34)
InChIKeyWBPILCXXMSRSBS-UHFFFAOYSA-N
MW492.50 g/mol
LogP7.13
Rot. Bonds4

About tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate

tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate (PubChem CID 59710976) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
PubChem CID59710976
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Nametert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C28H23F3N2O3/c1-27(2,3)36-26(35)19-10-14-23-18(16-19)11-15-24(32-23)33-25(34)22-7-5-4-6-21(22)17-8-12-20(13-9-17)28(29,30)31/h4-16H,1-3H3,(H,32,33,34)
InChIKeyWBPILCXXMSRSBS-UHFFFAOYSA-N
XLogP7.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate (CID 59710976) is tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
The InChIKey is WBPILCXXMSRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c1-27(2,3)36-26(35)19-10-14-23-18(16-19)11-15-24(32-23)33-25(34)22-7-5-4-6-21(22)17-8-12-20(13-9-17)28(29,30)31/h4-16H,1-3H3,(H,32,33,34).
What are the key properties of tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate?
tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate is sourced from PubChem (CID 59710976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).