(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

C21H16F3N3O4S — CID 54584428

IUPAC(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
SMILESC[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cncc2ccccc12
InChIInChI=1S/C21H16F3N3O4S/c1-13-19(28)27(16-6-8-17(9-7-16)32(30,31)21(22,23)24)20(29)26(13)12-15-11-25-10-14-4-2-3-5-18(14)15/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyREYUXSGFWAJYMR-ZDUSSCGKSA-N
MW463.44 g/mol
LogP3.89
Rot. Bonds4

About (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54584428) has the molecular formula C21H16F3N3O4S and a molecular weight of 463.44 g/mol. Its IUPAC name is (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
PubChem CID54584428
Molecular FormulaC21H16F3N3O4S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC Name(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
SMILESC[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cncc2ccccc12
InChIInChI=1S/C21H16F3N3O4S/c1-13-19(28)27(16-6-8-17(9-7-16)32(30,31)21(22,23)24)20(29)26(13)12-15-11-25-10-14-4-2-3-5-18(14)15/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyREYUXSGFWAJYMR-ZDUSSCGKSA-N
XLogP3.89
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5s)-5-Methyl-1-(Quinolin-4-Ylmethyl)-3-{4-[(Trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-Dione
CID 10008365
5,5-Dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 11758149
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 9984883
(5R)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10257575
1-((2-Ethylpyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54582435
(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10346810
1-(Quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54581422
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfinyl)phenyl]imidazolidine-2,4-dione
CID 54580421
(5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54582483
(5S)-5-methyl-3-(4-methylsulfonylphenyl)-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
CID 54583412
(5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54584370
(5S)-5-methyl-1-(pyridin-2-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54584371

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (CID 54584428) is (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cncc2ccccc12.
What is the InChIKey of (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is REYUXSGFWAJYMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F3N3O4S/c1-13-19(28)27(16-6-8-17(9-7-16)32(30,31)21(22,23)24)20(29)26(13)12-15-11-25-10-14-4-2-3-5-18(14)15/h2-11,13H,12H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 463.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54584428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).