(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione

C22H16F3N3O6S — CID 90933322

IUPAC(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H16F3N3O6S/c1-34-15-5-4-14-11-28(18(29)17(14)10-15)12-21(19(30)26-20(31)27-21)9-8-13-2-6-16(7-3-13)35(32,33)22(23,24)25/h2-7,10-11,29H,12H2,1H3,(H2,26,27,30,31)/t21-/m1/s1
InChIKeyFGKPXCMHEJZBDE-OAQYLSRUSA-N
MW507.45 g/mol
LogP2.28
Rot. Bonds4

About (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 90933322) has the molecular formula C22H16F3N3O6S and a molecular weight of 507.45 g/mol. Its IUPAC name is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID90933322
Molecular FormulaC22H16F3N3O6S
Molecular Weight507.45 g/mol
Exact Mass507.07
IUPAC Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H16F3N3O6S/c1-34-15-5-4-14-11-28(18(29)17(14)10-15)12-21(19(30)26-20(31)27-21)9-8-13-2-6-16(7-3-13)35(32,33)22(23,24)25/h2-7,10-11,29H,12H2,1H3,(H2,26,27,30,31)/t21-/m1/s1
InChIKeyFGKPXCMHEJZBDE-OAQYLSRUSA-N
XLogP2.28
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 90933322) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is FGKPXCMHEJZBDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16F3N3O6S/c1-34-15-5-4-14-11-28(18(29)17(14)10-15)12-21(19(30)26-20(31)27-21)9-8-13-2-6-16(7-3-13)35(32,33)22(23,24)25/h2-7,10-11,29H,12H2,1H3,(H2,26,27,30,31)/t21-/m1/s1.
What are the key properties of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 507.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90933322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).