2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide

C20H17F3N2O2 — CID 22032657

IUPAC2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(OC(F)(F)F)c1)c1cccc2cnccc12
InChIInChI=1S/C20H17F3N2O2/c1-13(17-7-3-5-15-12-24-9-8-18(15)17)19(26)25-11-14-4-2-6-16(10-14)27-20(21,22)23/h2-10,12-13H,11H2,1H3,(H,25,26)
InChIKeyQLTBWTLKPZLKGC-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.55
Rot. Bonds5

About 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide

2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 22032657) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID22032657
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(OC(F)(F)F)c1)c1cccc2cnccc12
InChIInChI=1S/C20H17F3N2O2/c1-13(17-7-3-5-15-12-24-9-8-18(15)17)19(26)25-11-14-4-2-6-16(10-14)27-20(21,22)23/h2-10,12-13H,11H2,1H3,(H,25,26)
InChIKeyQLTBWTLKPZLKGC-UHFFFAOYSA-N
XLogP4.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide (CID 22032657) is 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide is CC(C(=O)NCc1cccc(OC(F)(F)F)c1)c1cccc2cnccc12.
What is the InChIKey of 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is QLTBWTLKPZLKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-13(17-7-3-5-15-12-24-9-8-18(15)17)19(26)25-11-14-4-2-6-16(10-14)27-20(21,22)23/h2-10,12-13H,11H2,1H3,(H,25,26).
What are the key properties of 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide?
2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 374.36 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 22032657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).