N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide

C21H18ClF3N2O4 — CID 43985351

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
SMILESCOCCn1ccc2c(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cccc2c1=O
InChIInChI=1S/C21H18ClF3N2O4/c1-30-10-9-27-8-7-14-15(20(27)29)3-2-4-18(14)31-12-19(28)26-17-11-13(21(23,24)25)5-6-16(17)22/h2-8,11H,9-10,12H2,1H3,(H,26,28)
InChIKeyMJJDDHOCKCRQGF-UHFFFAOYSA-N
MW454.83 g/mol
LogP4.34
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide (PubChem CID 43985351) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
PubChem CID43985351
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
SMILESCOCCn1ccc2c(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cccc2c1=O
InChIInChI=1S/C21H18ClF3N2O4/c1-30-10-9-27-8-7-14-15(20(27)29)3-2-4-18(14)31-12-19(28)26-17-11-13(21(23,24)25)5-6-16(17)22/h2-8,11H,9-10,12H2,1H3,(H,26,28)
InChIKeyMJJDDHOCKCRQGF-UHFFFAOYSA-N
XLogP4.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293322
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-propylacetamide
CID 7293336
N-(5-chloro-2-methoxyphenyl)-2-(2-ethyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293166
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 747189
N-(3,4-dichlorophenyl)-2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293114
methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate
CID 16803082
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3177953
5-butoxy-2-(2-methoxyethyl)isoquinolin-1-one
CID 43985585
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1184428
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide (CID 43985351) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide is COCCn1ccc2c(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cccc2c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide?
The InChIKey is MJJDDHOCKCRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c1-30-10-9-27-8-7-14-15(20(27)29)3-2-4-18(14)31-12-19(28)26-17-11-13(21(23,24)25)5-6-16(17)22/h2-8,11H,9-10,12H2,1H3,(H,26,28).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide has a molecular weight of 454.83 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide is sourced from PubChem (CID 43985351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).