2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide

C22H20F4N2O3 — CID 56681003

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide
SMILESCc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H20F4N2O3/c1-12-3-5-16-15(7-8-28(21(16)31)13(2)11-29)20(12)27-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13,29H,10-11H2,1-2H3,(H,27,30)
InChIKeyJECILOFRRYCNDH-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.20
Rot. Bonds5

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 56681003) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide
PubChem CID56681003
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide
SMILESCc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H20F4N2O3/c1-12-3-5-16-15(7-8-28(21(16)31)13(2)11-29)20(12)27-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13,29H,10-11H2,1-2H3,(H,27,30)
InChIKeyJECILOFRRYCNDH-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide (CID 56681003) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide is Cc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is JECILOFRRYCNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-12-3-5-16-15(7-8-28(21(16)31)13(2)11-29)20(12)27-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13,29H,10-11H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 436.41 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 56681003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).