2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide

C21H18F3N3O4 — CID 58973982

IUPAC2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cccc2c1=O
InChIInChI=1S/C21H18F3N3O4/c1-12(19(25)29)27-10-9-15-16(20(27)30)3-2-4-17(15)26-18(28)11-13-5-7-14(8-6-13)31-21(22,23)24/h2-10,12H,11H2,1H3,(H2,25,29)(H,26,28)
InChIKeyQCULFGZSGIWZKW-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.13
Rot. Bonds6

About 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide

2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide (PubChem CID 58973982) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
PubChem CID58973982
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cccc2c1=O
InChIInChI=1S/C21H18F3N3O4/c1-12(19(25)29)27-10-9-15-16(20(27)30)3-2-4-17(15)26-18(28)11-13-5-7-14(8-6-13)31-21(22,23)24/h2-10,12H,11H2,1H3,(H2,25,29)(H,26,28)
InChIKeyQCULFGZSGIWZKW-UHFFFAOYSA-N
XLogP3.13
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 67087960
(2R)-2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515908
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
2-(2-ethoxyphenyl)-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]acetamide
CID 59579692
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 169186319
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579585
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide
CID 163418669

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The IUPAC name of 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide (CID 58973982) is 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide.
What is the SMILES notation for 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The canonical SMILES for 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide is CC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cccc2c1=O.
What is the InChIKey of 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The InChIKey is QCULFGZSGIWZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12(19(25)29)27-10-9-15-16(20(27)30)3-2-4-17(15)26-18(28)11-13-5-7-14(8-6-13)31-21(22,23)24/h2-10,12H,11H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide has a molecular weight of 433.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide is sourced from PubChem (CID 58973982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).