(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

C21H14F3N3O4 — CID 90769057

IUPAC(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4c(F)ccc(F)c4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H14F3N3O4/c1-31-12-3-2-11-9-27(18(28)14(11)8-12)10-21(19(29)25-20(30)26-21)7-6-13-15(22)4-5-16(23)17(13)24/h2-5,8-9,28H,10H2,1H3,(H2,25,26,29,30)/t21-/m1/s1
InChIKeyFPFRVGOCKNVLFH-OAQYLSRUSA-N
MW429.35 g/mol
LogP2.40
Rot. Bonds3

About (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 90769057) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID90769057
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4c(F)ccc(F)c4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H14F3N3O4/c1-31-12-3-2-11-9-27(18(28)14(11)8-12)10-21(19(29)25-20(30)26-21)7-6-13-15(22)4-5-16(23)17(13)24/h2-5,8-9,28H,10H2,1H3,(H2,25,26,29,30)/t21-/m1/s1
InChIKeyFPFRVGOCKNVLFH-OAQYLSRUSA-N
XLogP2.40
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (CID 90769057) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4c(F)ccc(F)c4F)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is FPFRVGOCKNVLFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c1-31-12-3-2-11-9-27(18(28)14(11)8-12)10-21(19(29)25-20(30)26-21)7-6-13-15(22)4-5-16(23)17(13)24/h2-5,8-9,28H,10H2,1H3,(H2,25,26,29,30)/t21-/m1/s1.
What are the key properties of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 429.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90769057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).