2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide

C20H19F3N2O3 — CID 22641946

IUPAC2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)N1CCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2C1=O
InChIInChI=1S/C20H19F3N2O3/c1-12(18(24)26)25-9-8-14-10-16(6-7-17(14)19(25)27)28-11-13-2-4-15(5-3-13)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H2,24,26)
InChIKeyHMKGDQJZIIWUNS-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.16
Rot. Bonds5

About 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide

2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide (PubChem CID 22641946) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide
PubChem CID22641946
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)N1CCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2C1=O
InChIInChI=1S/C20H19F3N2O3/c1-12(18(24)26)25-9-8-14-10-16(6-7-17(14)19(25)27)28-11-13-2-4-15(5-3-13)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H2,24,26)
InChIKeyHMKGDQJZIIWUNS-UHFFFAOYSA-N
XLogP3.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide?
The IUPAC name of 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide (CID 22641946) is 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide.
What is the SMILES notation for 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide?
The canonical SMILES for 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide is CC(C(N)=O)N1CCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide?
The InChIKey is HMKGDQJZIIWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-12(18(24)26)25-9-8-14-10-16(6-7-17(14)19(25)27)28-11-13-2-4-15(5-3-13)20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H2,24,26).
What are the key properties of 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide?
2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide has a molecular weight of 392.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 22641946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).