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

C21H18ClF3N2O3 — CID 56681015

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)
InChIKeyXHTRUFHCZQQMOM-UHFFFAOYSA-N
MW438.83 g/mol
LogP4.41
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 56681015) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID56681015
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)
InChIKeyXHTRUFHCZQQMOM-UHFFFAOYSA-N
XLogP4.41
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nibr-0213
CID 59393720
(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
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
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
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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 56681015) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is CC(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is XHTRUFHCZQQMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 438.83 g/mol, XLogP of 4.41, 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-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 56681015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).