[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate

C22H26ClF3N4O6 — CID 165399091

IUPAC[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
SMILESCN(C)CCOC(=O)OCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
InChIInChI=1S/C22H26ClF3N4O6/c1-21(18(32)30(19(33)27-21)12-36-20(34)35-7-6-28(2)3)5-4-17(31)29-10-13-8-15(22(24,25)26)16(23)9-14(13)11-29/h8-9H,4-7,10-12H2,1-3H3,(H,27,33)/t21-/m1/s1
InChIKeyGWOLSEMMPVXSLW-OAQYLSRUSA-N
MW534.92 g/mol
LogP2.96
Rot. Bonds8

About [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate

[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate (PubChem CID 165399091) has the molecular formula C22H26ClF3N4O6 and a molecular weight of 534.92 g/mol. Its IUPAC name is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate.

Molecular Properties

Compound Name[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
PubChem CID165399091
Molecular FormulaC22H26ClF3N4O6
Molecular Weight534.92 g/mol
Exact Mass534.15
IUPAC Name[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
SMILESCN(C)CCOC(=O)OCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
InChIInChI=1S/C22H26ClF3N4O6/c1-21(18(32)30(19(33)27-21)12-36-20(34)35-7-6-28(2)3)5-4-17(31)29-10-13-8-15(22(24,25)26)16(23)9-14(13)11-29/h8-9H,4-7,10-12H2,1-3H3,(H,27,33)/t21-/m1/s1
InChIKeyGWOLSEMMPVXSLW-OAQYLSRUSA-N
XLogP2.96
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.92
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate 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-[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-[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
(1S)-5-chloro-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696820
5-chloro-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696823
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
CID 165399072

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
The IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate (CID 165399091) is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate.
What is the SMILES notation for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
The canonical SMILES for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate is CN(C)CCOC(=O)OCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O.
What is the InChIKey of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
The InChIKey is GWOLSEMMPVXSLW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26ClF3N4O6/c1-21(18(32)30(19(33)27-21)12-36-20(34)35-7-6-28(2)3)5-4-17(31)29-10-13-8-15(22(24,25)26)16(23)9-14(13)11-29/h8-9H,4-7,10-12H2,1-3H3,(H,27,33)/t21-/m1/s1.
What are the key properties of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate has a molecular weight of 534.92 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate is sourced from PubChem (CID 165399091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).