N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

C20H15ClF4N2O3 — CID 24760889

IUPACN-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H15ClF4N2O3/c21-15-5-4-13-12(6-7-27(8-9-28)19(13)30)18(15)26-16(29)10-11-2-1-3-14(17(11)22)20(23,24)25/h1-7,28H,8-10H2,(H,26,29)
InChIKeyXJRFFZIYWHIBPY-UHFFFAOYSA-N
MW442.80 g/mol
LogP3.99
Rot. Bonds5

About N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 24760889) has the molecular formula C20H15ClF4N2O3 and a molecular weight of 442.80 g/mol. Its IUPAC name is N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID24760889
Molecular FormulaC20H15ClF4N2O3
Molecular Weight442.80 g/mol
Exact Mass442.07
IUPAC NameN-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H15ClF4N2O3/c21-15-5-4-13-12(6-7-27(8-9-28)19(13)30)18(15)26-16(29)10-11-2-1-3-14(17(11)22)20(23,24)25/h1-7,28H,8-10H2,(H,26,29)
InChIKeyXJRFFZIYWHIBPY-UHFFFAOYSA-N
XLogP3.99
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 24760889) is N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.
What is the InChIKey of N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XJRFFZIYWHIBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N2O3/c21-15-5-4-13-12(6-7-27(8-9-28)19(13)30)18(15)26-16(29)10-11-2-1-3-14(17(11)22)20(23,24)25/h1-7,28H,8-10H2,(H,26,29).
What are the key properties of N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 442.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24760889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).