(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione

C21H14F3N3O5 — CID 162553394

IUPAC(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@@](C#Cc2ccc(OC(F)(F)F)cc2)(CN2Cc3ccc(O)cc3C2=O)N1
InChIInChI=1S/C21H14F3N3O5/c22-21(23,24)32-15-5-1-12(2-6-15)7-8-20(18(30)25-19(31)26-20)11-27-10-13-3-4-14(28)9-16(13)17(27)29/h1-6,9,28H,10-11H2,(H2,25,26,30,31)/t20-/m1/s1
InChIKeyMBPORQJDZRGULT-HXUWFJFHSA-N
MW445.35 g/mol
LogP1.88
Rot. Bonds3

About (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 162553394) has the molecular formula C21H14F3N3O5 and a molecular weight of 445.35 g/mol. Its IUPAC name is (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID162553394
Molecular FormulaC21H14F3N3O5
Molecular Weight445.35 g/mol
Exact Mass445.09
IUPAC Name(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@@](C#Cc2ccc(OC(F)(F)F)cc2)(CN2Cc3ccc(O)cc3C2=O)N1
InChIInChI=1S/C21H14F3N3O5/c22-21(23,24)32-15-5-1-12(2-6-15)7-8-20(18(30)25-19(31)26-20)11-27-10-13-3-4-14(28)9-16(13)17(27)29/h1-6,9,28H,10-11H2,(H2,25,26,30,31)/t20-/m1/s1
InChIKeyMBPORQJDZRGULT-HXUWFJFHSA-N
XLogP1.88
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
CID 76671196
N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide
CID 90788065
5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 76670954
2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
CID 70314094
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 76671030
(5R)-5-[2-[4-[(E)-N-hydroxy-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041960
(5R)-5-[2-[4-[C-(azetidin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 123381311
(5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 122196612
(5R)-5-[2-[4-(N-methoxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 123435850
(5R)-5-[2-(1H-indol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 52942531
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90811465
(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041898

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione (CID 162553394) is (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@@](C#Cc2ccc(OC(F)(F)F)cc2)(CN2Cc3ccc(O)cc3C2=O)N1.
What is the InChIKey of (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is MBPORQJDZRGULT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H14F3N3O5/c22-21(23,24)32-15-5-1-12(2-6-15)7-8-20(18(30)25-19(31)26-20)11-27-10-13-3-4-14(28)9-16(13)17(27)29/h1-6,9,28H,10-11H2,(H2,25,26,30,31)/t20-/m1/s1.
What are the key properties of (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 445.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162553394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).