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

C20H17F3N2O — CID 22032670

IUPAC2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(C(F)(F)F)c1)c1cccc2cnccc12
InChIInChI=1S/C20H17F3N2O/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)20(21,22)23/h2-10,12-13H,11H2,1H3,(H,25,26)
InChIKeyGYMOURWGPOYGQD-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.67
Rot. Bonds4

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

2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 22032670) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID22032670
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(C(F)(F)F)c1)c1cccc2cnccc12
InChIInChI=1S/C20H17F3N2O/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)20(21,22)23/h2-10,12-13H,11H2,1H3,(H,25,26)
InChIKeyGYMOURWGPOYGQD-UHFFFAOYSA-N
XLogP4.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-2-isoquinolin-5-ylpropanamide
CID 22032667
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
(2S)-2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 26241557
2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 43001904
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
2-iodo-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 24854936
N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
CID 87087840
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
(2S)-2-(3-methoxyphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100704874
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 22032670) is 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1cccc(C(F)(F)F)c1)c1cccc2cnccc12.
What is the InChIKey of 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is GYMOURWGPOYGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O/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)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-(trifluoromethyl)phenyl]methyl]propanamide?
2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 358.36 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 22032670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).