N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C25H27F3N2O3 — CID 53246411

IUPACN-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1O
InChIInChI=1S/C25H27F3N2O3/c1-23(2,3)16-10-17(24(4,5)6)19(31)11-18(16)30-22(33)14-12-29-20-13(21(14)32)8-7-9-15(20)25(26,27)28/h7-12,31H,1-6H3,(H,29,32)(H,30,33)
InChIKeyIVIHQSNZNQNKPY-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.10
Rot. Bonds2

About N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 53246411) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID53246411
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC NameN-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1O
InChIInChI=1S/C25H27F3N2O3/c1-23(2,3)16-10-17(24(4,5)6)19(31)11-18(16)30-22(33)14-12-29-20-13(21(14)32)8-7-9-15(20)25(26,27)28/h7-12,31H,1-6H3,(H,29,32)(H,30,33)
InChIKeyIVIHQSNZNQNKPY-UHFFFAOYSA-N
XLogP6.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 53246411) is N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1O.
What is the InChIKey of N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is IVIHQSNZNQNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-23(2,3)16-10-17(24(4,5)6)19(31)11-18(16)30-22(33)14-12-29-20-13(21(14)32)8-7-9-15(20)25(26,27)28/h7-12,31H,1-6H3,(H,29,32)(H,30,33).
What are the key properties of N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 6.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53246411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).