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

C22H20F4N2O3 — CID 25013922

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide
SMILESCc1ccc2c(=O)n([C@H](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)/t13-/m1/s1
InChIKeyJECILOFRRYCNDH-CYBMUJFWSA-N
MW436.41 g/mol
LogP4.20
Rot. Bonds5

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

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 25013922) 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-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide
PubChem CID25013922
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide
SMILESCc1ccc2c(=O)n([C@H](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)/t13-/m1/s1
InChIKeyJECILOFRRYCNDH-CYBMUJFWSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24894837
2-Adamantan-1-yl-N-[2-(1-hydroxymethyl-2-methyl-propyl)-1-oxo-1,2-dihydro-isoquinolin-5-yl]-acetamide
CID 24894840
N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 25014313
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
CID 71450941
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-5-methylbenzamide
CID 168290398
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-4-methylbenzamide
CID 168290941
1-(2-Hydroxy-ethylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 650462
3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10300284
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90408293

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide (CID 25013922) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-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-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide is Cc1ccc2c(=O)n([C@H](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-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is JECILOFRRYCNDH-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-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-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 25013922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).