(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione

C20H23ClF3N3O5 — CID 165399146

IUPAC(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione
SMILESCOCCOCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
InChIInChI=1S/C20H23ClF3N3O5/c1-19(17(29)27(18(30)25-19)11-32-6-5-31-2)4-3-16(28)26-9-12-7-14(20(22,23)24)15(21)8-13(12)10-26/h7-8H,3-6,9-11H2,1-2H3,(H,25,30)/t19-/m1/s1
InChIKeyJQKZACFUOVIXJN-LJQANCHMSA-N
MW477.87 g/mol
LogP2.91
Rot. Bonds8

About (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione

(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione (PubChem CID 165399146) has the molecular formula C20H23ClF3N3O5 and a molecular weight of 477.87 g/mol. Its IUPAC name is (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione
PubChem CID165399146
Molecular FormulaC20H23ClF3N3O5
Molecular Weight477.87 g/mol
Exact Mass477.13
IUPAC Name(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione
SMILESCOCCOCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
InChIInChI=1S/C20H23ClF3N3O5/c1-19(17(29)27(18(30)25-19)11-32-6-5-31-2)4-3-16(28)26-9-12-7-14(20(22,23)24)15(21)8-13(12)10-26/h7-8H,3-6,9-11H2,1-2H3,(H,25,30)/t19-/m1/s1
InChIKeyJQKZACFUOVIXJN-LJQANCHMSA-N
XLogP2.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156822887
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
CID 156823021
CID 156823021
1-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane
CID 156823126
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156823232
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium
CID 156823290

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione (CID 165399146) is (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione is COCCOCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O.
What is the InChIKey of (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is JQKZACFUOVIXJN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23ClF3N3O5/c1-19(17(29)27(18(30)25-19)11-32-6-5-31-2)4-3-16(28)26-9-12-7-14(20(22,23)24)15(21)8-13(12)10-26/h7-8H,3-6,9-11H2,1-2H3,(H,25,30)/t19-/m1/s1.
What are the key properties of (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione?
(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 477.87 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 165399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).