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

C21H15ClF4N2O2 — CID 45270543

IUPACN-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c(=O)n(C3CC3)ccc12
InChIInChI=1S/C21H15ClF4N2O2/c22-16-7-6-14-13(8-9-28(20(14)30)12-4-5-12)19(16)27-17(29)10-11-2-1-3-15(18(11)23)21(24,25)26/h1-3,6-9,12H,4-5,10H2,(H,27,29)
InChIKeySDLZXOVEIPZEOS-UHFFFAOYSA-N
MW438.81 g/mol
LogP5.33
Rot. Bonds4

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

N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 45270543) has the molecular formula C21H15ClF4N2O2 and a molecular weight of 438.81 g/mol. Its IUPAC name is N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID45270543
Molecular FormulaC21H15ClF4N2O2
Molecular Weight438.81 g/mol
Exact Mass438.08
IUPAC NameN-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c(=O)n(C3CC3)ccc12
InChIInChI=1S/C21H15ClF4N2O2/c22-16-7-6-14-13(8-9-28(20(14)30)12-4-5-12)19(16)27-17(29)10-11-2-1-3-15(18(11)23)21(24,25)26/h1-3,6-9,12H,4-5,10H2,(H,27,29)
InChIKeySDLZXOVEIPZEOS-UHFFFAOYSA-N
XLogP5.33
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
CID 24863112
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-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-phenylacetamide
CID 24863535
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
2-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-phenylacetamide
CID 46890036
cis-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(dimethylamino)cyclohexanecarboxamide
CID 49864856
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-cyclohexylbenzamide
CID 44305544
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-3-phenylpropanamide
CID 46890034
rac-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 46890051

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 45270543) is N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(6-chloro-2-cyclopropyl-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(C3CC3)ccc12.
What is the InChIKey of N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SDLZXOVEIPZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O2/c22-16-7-6-14-13(8-9-28(20(14)30)12-4-5-12)19(16)27-17(29)10-11-2-1-3-15(18(11)23)21(24,25)26/h1-3,6-9,12H,4-5,10H2,(H,27,29).
What are the key properties of N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 438.81 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45270543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).