4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide

C21H19F3N2O3 — CID 158980903

IUPAC4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cc(C(F)(F)F)ccc2O)ccn1
InChIInChI=1S/C21H19F3N2O3/c1-4-20(2,3)26-19(29)17-10-13(7-8-25-17)9-16(27)12-14-11-15(21(22,23)24)5-6-18(14)28/h1,5-8,10-11,28H,9,12H2,2-3H3,(H,26,29)
InChIKeyJOZIJXBTGGDPPW-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.30
Rot. Bonds6

About 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide

4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide (PubChem CID 158980903) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
PubChem CID158980903
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cc(C(F)(F)F)ccc2O)ccn1
InChIInChI=1S/C21H19F3N2O3/c1-4-20(2,3)26-19(29)17-10-13(7-8-25-17)9-16(27)12-14-11-15(21(22,23)24)5-6-18(14)28/h1,5-8,10-11,28H,9,12H2,2-3H3,(H,26,29)
InChIKeyJOZIJXBTGGDPPW-UHFFFAOYSA-N
XLogP3.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide (CID 158980903) is 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide is C#CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cc(C(F)(F)F)ccc2O)ccn1.
What is the InChIKey of 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
The InChIKey is JOZIJXBTGGDPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-4-20(2,3)26-19(29)17-10-13(7-8-25-17)9-16(27)12-14-11-15(21(22,23)24)5-6-18(14)28/h1,5-8,10-11,28H,9,12H2,2-3H3,(H,26,29).
What are the key properties of 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?
4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 158980903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).