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

C20H16ClF3N2O3 — CID 24760653

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H16ClF3N2O3/c21-16-5-4-12(10-15(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)
InChIKeyHGCBZJDOYPMNEY-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.85
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24760653) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24760653
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H16ClF3N2O3/c21-16-5-4-12(10-15(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)
InChIKeyHGCBZJDOYPMNEY-UHFFFAOYSA-N
XLogP3.85
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(2-(1-hydroxypropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide
CID 25013922
3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2-Oxo-1,2-Dihydroquinolin-7-Yl)benzamide
CID 71576803
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzamide
CID 44305248
N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 45270543
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968
N-(3-(4-chloro-3-(trifluoromethyl)benzyl)-4-oxo-3,4-dihydroquinazolin-6-yl)-2-hydroxyacetamide
CID 25159237
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
CID 45271362
4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 72720888
4-chloro-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90456683
4-chloro-N-[3-(difluoromethyl)phenyl]-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)benzamide
CID 117609756
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-cyclohexylbenzamide
CID 44305544

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 24760653) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is HGCBZJDOYPMNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c21-16-5-4-12(10-15(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-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 424.81 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24760653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).