(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide

C22H18F3N3O3 — CID 163418669

IUPAC(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide
SMILESC=CNC(=O)[C@@H](C)n1ccc2c(NC(=O)Cc3cc(F)c(F)cc3F)cccc2c1=O
InChIInChI=1S/C22H18F3N3O3/c1-3-26-21(30)12(2)28-8-7-14-15(22(28)31)5-4-6-19(14)27-20(29)10-13-9-17(24)18(25)11-16(13)23/h3-9,11-12H,1,10H2,2H3,(H,26,30)(H,27,29)/t12-/m1/s1
InChIKeyAGPIUYBMSCGRMN-GFCCVEGCSA-N
MW429.40 g/mol
LogP3.42
Rot. Bonds6

About (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide

(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide (PubChem CID 163418669) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide
PubChem CID163418669
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide
SMILESC=CNC(=O)[C@@H](C)n1ccc2c(NC(=O)Cc3cc(F)c(F)cc3F)cccc2c1=O
InChIInChI=1S/C22H18F3N3O3/c1-3-26-21(30)12(2)28-8-7-14-15(22(28)31)5-4-6-19(14)27-20(29)10-13-9-17(24)18(25)11-16(13)23/h3-9,11-12H,1,10H2,2H3,(H,26,30)(H,27,29)/t12-/m1/s1
InChIKeyAGPIUYBMSCGRMN-GFCCVEGCSA-N
XLogP3.42
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
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
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
CID 24895047
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 66648932
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
CID 59515709

Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide (CID 163418669) is (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide is C=CNC(=O)[C@@H](C)n1ccc2c(NC(=O)Cc3cc(F)c(F)cc3F)cccc2c1=O.
What is the InChIKey of (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide?
The InChIKey is AGPIUYBMSCGRMN-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-3-26-21(30)12(2)28-8-7-14-15(22(28)31)5-4-6-19(14)27-20(29)10-13-9-17(24)18(25)11-16(13)23/h3-9,11-12H,1,10H2,2H3,(H,26,30)(H,27,29)/t12-/m1/s1.
What are the key properties of (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide?
(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide has a molecular weight of 429.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide is sourced from PubChem (CID 163418669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).