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

C20H16F4N2O3 — CID 52914138

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H16F4N2O3/c21-16-10-12(4-5-15(16)20(22,23)24)11-18(28)25-17-3-1-2-14-13(17)6-7-26(8-9-27)19(14)29/h1-7,10,27H,8-9,11H2,(H,25,28)
InChIKeyPZQWKHRLURWPLE-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.33
Rot. Bonds5

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

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 52914138) has the molecular formula C20H16F4N2O3 and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID52914138
Molecular FormulaC20H16F4N2O3
Molecular Weight408.35 g/mol
Exact Mass408.11
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H16F4N2O3/c21-16-10-12(4-5-15(16)20(22,23)24)11-18(28)25-17-3-1-2-14-13(17)6-7-26(8-9-27)19(14)29/h1-7,10,27H,8-9,11H2,(H,25,28)
InChIKeyPZQWKHRLURWPLE-UHFFFAOYSA-N
XLogP3.33
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 24760580
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 24760889
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 59515690
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579483
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide
CID 24760002
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579731
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
CID 24760009

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 52914138) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide is O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c(=O)n(CCO)ccc12.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is PZQWKHRLURWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O3/c21-16-10-12(4-5-15(16)20(22,23)24)11-18(28)25-17-3-1-2-14-13(17)6-7-26(8-9-27)19(14)29/h1-7,10,27H,8-9,11H2,(H,25,28).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 408.35 g/mol, XLogP of 3.33, 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-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 52914138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).