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

C21H25ClF3N3O5 — CID 165399129

IUPAC(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOCCOCCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
InChIInChI=1S/C21H25ClF3N3O5/c1-20(18(30)28(19(31)26-20)5-6-33-8-7-32-2)4-3-17(29)27-11-13-9-15(21(23,24)25)16(22)10-14(13)12-27/h9-10H,3-8,11-12H2,1-2H3,(H,26,31)/t20-/m1/s1
InChIKeyOFKYDRJMOWVUMM-HXUWFJFHSA-N
MW491.89 g/mol
LogP2.95
Rot. Bonds9

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

(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 165399129) has the molecular formula C21H25ClF3N3O5 and a molecular weight of 491.89 g/mol. Its IUPAC name is (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-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-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione
PubChem CID165399129
Molecular FormulaC21H25ClF3N3O5
Molecular Weight491.89 g/mol
Exact Mass491.14
IUPAC Name(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOCCOCCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
InChIInChI=1S/C21H25ClF3N3O5/c1-20(18(30)28(19(31)26-20)5-6-33-8-7-32-2)4-3-17(29)27-11-13-9-15(21(23,24)25)16(22)10-14(13)12-27/h9-10H,3-8,11-12H2,1-2H3,(H,26,31)/t20-/m1/s1
InChIKeyOFKYDRJMOWVUMM-HXUWFJFHSA-N
XLogP2.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 52.95
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-(2-methoxyethoxy)ethyl]-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
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
(1R)-5-chloro-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696798
5-chloro-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696807

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-(2-methoxyethoxy)ethyl]-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-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione (CID 165399129) is (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-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-(2-methoxyethoxy)ethyl]-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-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione is COCCOCCN1C(=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-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is OFKYDRJMOWVUMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5/c1-20(18(30)28(19(31)26-20)5-6-33-8-7-32-2)4-3-17(29)27-11-13-9-15(21(23,24)25)16(22)10-14(13)12-27/h9-10H,3-8,11-12H2,1-2H3,(H,26,31)/t20-/m1/s1.
What are the key properties of (5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-[2-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 491.89 g/mol, XLogP of 2.95, 9 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-(2-methoxyethoxy)ethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 165399129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).