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

C22H15F4N3O4 — CID 90759681

IUPAC(5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(F)c(C(F)(F)F)c4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H15F4N3O4/c1-33-14-4-3-13-10-29(18(30)15(13)9-14)11-21(19(31)27-20(32)28-21)7-6-12-2-5-17(23)16(8-12)22(24,25)26/h2-5,8-10,30H,11H2,1H3,(H2,27,28,31,32)/t21-/m1/s1
InChIKeyCWDUSXZKSSKSFP-OAQYLSRUSA-N
MW461.37 g/mol
LogP3.14
Rot. Bonds3

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

(5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90759681) has the molecular formula C22H15F4N3O4 and a molecular weight of 461.37 g/mol. Its IUPAC name is (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90759681
Molecular FormulaC22H15F4N3O4
Molecular Weight461.37 g/mol
Exact Mass461.10
IUPAC Name(5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(F)c(C(F)(F)F)c4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H15F4N3O4/c1-33-14-4-3-13-10-29(18(30)15(13)9-14)11-21(19(31)27-20(32)28-21)7-6-12-2-5-17(23)16(8-12)22(24,25)26/h2-5,8-10,30H,11H2,1H3,(H2,27,28,31,32)/t21-/m1/s1
InChIKeyCWDUSXZKSSKSFP-OAQYLSRUSA-N
XLogP3.14
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.14
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

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90687159
(5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90687948
(5R)-5-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-[2-(3-fluoro-4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
CID 90700045
5-(4-Fluorophenyl)-5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90700643
(5R)-5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90712205
5-[(5-But-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 90716096
5-fluoro-2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
CID 90717061
(5R)-5-[[5-(cyclopropylmethoxy)-1-hydroxyisoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 90717243
(5R)-5-[2-(2,4-difluorophenyl)ethyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90721253
(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-(5-fluoro-2-pyridinyl)phenyl]imidazolidine-2,4-dione
CID 90725979
methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate
CID 90729145
5-[2-(4-Fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90733972

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90759681) is (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4ccc(F)c(C(F)(F)F)c4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is CWDUSXZKSSKSFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H15F4N3O4/c1-33-14-4-3-13-10-29(18(30)15(13)9-14)11-21(19(31)27-20(32)28-21)7-6-12-2-5-17(23)16(8-12)22(24,25)26/h2-5,8-10,30H,11H2,1H3,(H2,27,28,31,32)/t21-/m1/s1.
What are the key properties of (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 461.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90759681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).