(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide

C21H16F3N3O3 — CID 141261901

IUPAC(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)15-4-2-1-3-12(15)16-8-11-6-5-10(7-13(11)19(29)26-16)14-9-17(18(25)28)27-20(14)30/h1-8,14,17H,9H2,(H2,25,28)(H,26,29)(H,27,30)/t14-,17?/m1/s1
InChIKeyZMOZYWFSVDESQP-XPCCGILXSA-N
MW415.37 g/mol
LogP2.67
Rot. Bonds3

About (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide

(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide (PubChem CID 141261901) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide
PubChem CID141261901
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)15-4-2-1-3-12(15)16-8-11-6-5-10(7-13(11)19(29)26-16)14-9-17(18(25)28)27-20(14)30/h1-8,14,17H,9H2,(H2,25,28)(H,26,29)(H,27,30)/t14-,17?/m1/s1
InChIKeyZMOZYWFSVDESQP-XPCCGILXSA-N
XLogP2.67
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 141261717
[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate
CID 141261753
[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate;hydrochloride
CID 141261923
[(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl (2S)-2-aminobutanoate
CID 141261824
sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate
CID 141261676
[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-methyl-2-(methylamino)propanoate
CID 141261656
[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 141261897
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
CID 141261775
1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
CID 141261939
3-(2-fluorophenyl)-7-[(3S)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-2H-isoquinolin-1-one
CID 141261686
carbamoyl 2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidine-5-carboxylate
CID 90880726
N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]benzamide
CID 23156815

Frequently Asked Questions

What is the IUPAC name of (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide (CID 141261901) is (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide is NC(=O)C1C[C@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.
What is the InChIKey of (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZMOZYWFSVDESQP-XPCCGILXSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)15-4-2-1-3-12(15)16-8-11-6-5-10(7-13(11)19(29)26-16)14-9-17(18(25)28)27-20(14)30/h1-8,14,17H,9H2,(H2,25,28)(H,26,29)(H,27,30)/t14-,17?/m1/s1.
What are the key properties of (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide?
(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 415.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 141261901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).