2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide

C21H19F3N2OS — CID 22032662

IUPAC2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(SC(F)(F)F)cc1)c1cccc2cnccc12
InChIInChI=1S/C21H19F3N2OS/c1-20(2,18-5-3-4-15-13-25-11-10-17(15)18)19(27)26-12-14-6-8-16(9-7-14)28-21(22,23)24/h3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyIOHVIRPZQAEUBZ-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.44
Rot. Bonds5

About 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide

2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide (PubChem CID 22032662) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
PubChem CID22032662
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(SC(F)(F)F)cc1)c1cccc2cnccc12
InChIInChI=1S/C21H19F3N2OS/c1-20(2,18-5-3-4-15-13-25-11-10-17(15)18)19(27)26-12-14-6-8-16(9-7-14)28-21(22,23)24/h3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyIOHVIRPZQAEUBZ-UHFFFAOYSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.44
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-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
The IUPAC name of 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide (CID 22032662) is 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide is CC(C)(C(=O)NCc1ccc(SC(F)(F)F)cc1)c1cccc2cnccc12.
What is the InChIKey of 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
The InChIKey is IOHVIRPZQAEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-20(2,18-5-3-4-15-13-25-11-10-17(15)18)19(27)26-12-14-6-8-16(9-7-14)28-21(22,23)24/h3-11,13H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide?
2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide has a molecular weight of 404.46 g/mol, XLogP of 5.44, 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-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide is sourced from PubChem (CID 22032662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).