2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C22H20F4N2O3 — CID 24759865

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3F)cccc2c1=O
InChIInChI=1S/C22H20F4N2O3/c1-21(2,12-29)28-9-8-15-16(20(28)31)4-3-5-18(15)27-19(30)10-13-6-7-14(11-17(13)23)22(24,25)26/h3-9,11,29H,10,12H2,1-2H3,(H,27,30)
InChIKeyJFQMENFOXPPSTE-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.07
Rot. Bonds5

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24759865) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24759865
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3F)cccc2c1=O
InChIInChI=1S/C22H20F4N2O3/c1-21(2,12-29)28-9-8-15-16(20(28)31)4-3-5-18(15)27-19(30)10-13-6-7-14(11-17(13)23)22(24,25)26/h3-9,11,29H,10,12H2,1-2H3,(H,27,30)
InChIKeyJFQMENFOXPPSTE-UHFFFAOYSA-N
XLogP4.07
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24759865) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is CC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3F)cccc2c1=O.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is JFQMENFOXPPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-21(2,12-29)28-9-8-15-16(20(28)31)4-3-5-18(15)27-19(30)10-13-6-7-14(11-17(13)23)22(24,25)26/h3-9,11,29H,10,12H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 436.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24759865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).