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

C21H14F3N3O4 — CID 91209778

IUPAC(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cc(F)cc(F)c4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H14F3N3O4/c1-31-14-3-2-12-9-27(18(28)15(12)8-14)10-21(19(29)25-20(30)26-21)5-4-11-6-13(22)7-16(23)17(11)24/h2-3,6-9,28H,10H2,1H3,(H2,25,26,29,30)/t21-/m1/s1
InChIKeyCSAOBVFJRGBMNA-OAQYLSRUSA-N
MW429.35 g/mol
LogP2.40
Rot. Bonds3

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

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 91209778) 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-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID91209778
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cc(F)cc(F)c4F)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C21H14F3N3O4/c1-31-14-3-2-12-9-27(18(28)15(12)8-14)10-21(19(29)25-20(30)26-21)5-4-11-6-13(22)7-16(23)17(11)24/h2-3,6-9,28H,10H2,1H3,(H2,25,26,29,30)/t21-/m1/s1
InChIKeyCSAOBVFJRGBMNA-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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Related Compounds

(5R)-5-[2-(5-fluoro-2-methylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91045582
5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90733972
2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
CID 91543401
(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91520006
(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91458603
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione
CID 91507011
(5R)-5-[2-[4-[(1S)-1-aminoethyl]phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91432973
4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
CID 90980933
5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
CID 91369345
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
CID 91539554
(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90890555
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione
CID 91171716

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (CID 91209778) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4cc(F)cc(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-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is CSAOBVFJRGBMNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c1-31-14-3-2-12-9-27(18(28)15(12)8-14)10-21(19(29)25-20(30)26-21)5-4-11-6-13(22)7-16(23)17(11)24/h2-3,6-9,28H,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-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-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-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91209778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).