(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione

C22H16F3N3O5 — CID 90700045

IUPAC(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc(C#C[C@]2(Cn3cc4ccc(OC(F)F)cc4c3O)NC(=O)NC2=O)cc1F
InChIInChI=1S/C22H16F3N3O5/c1-32-17-5-2-12(8-16(17)23)6-7-22(19(30)26-21(31)27-22)11-28-10-13-3-4-14(33-20(24)25)9-15(13)18(28)29/h2-5,8-10,20,29H,11H2,1H3,(H2,26,27,30,31)/t22-/m1/s1
InChIKeyFGKADQKKCVUCSN-JOCHJYFZSA-N
MW459.38 g/mol
LogP2.73
Rot. Bonds5

About (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 90700045) has the molecular formula C22H16F3N3O5 and a molecular weight of 459.38 g/mol. Its IUPAC name is (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID90700045
Molecular FormulaC22H16F3N3O5
Molecular Weight459.38 g/mol
Exact Mass459.10
IUPAC Name(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc(C#C[C@]2(Cn3cc4ccc(OC(F)F)cc4c3O)NC(=O)NC2=O)cc1F
InChIInChI=1S/C22H16F3N3O5/c1-32-17-5-2-12(8-16(17)23)6-7-22(19(30)26-21(31)27-22)11-28-10-13-3-4-14(33-20(24)25)9-15(13)18(28)29/h2-5,8-10,20,29H,11H2,1H3,(H2,26,27,30,31)/t22-/m1/s1
InChIKeyFGKADQKKCVUCSN-JOCHJYFZSA-N
XLogP2.73
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione (CID 90700045) is (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc(C#C[C@]2(Cn3cc4ccc(OC(F)F)cc4c3O)NC(=O)NC2=O)cc1F.
What is the InChIKey of (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is FGKADQKKCVUCSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H16F3N3O5/c1-32-17-5-2-12(8-16(17)23)6-7-22(19(30)26-21(31)27-22)11-28-10-13-3-4-14(33-20(24)25)9-15(13)18(28)29/h2-5,8-10,20,29H,11H2,1H3,(H2,26,27,30,31)/t22-/m1/s1.
What are the key properties of (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 459.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90700045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).