2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate

C25H27ClF3N3O7 — CID 165399093

IUPAC2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)N1C(=O)N[C@@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C25H27ClF3N3O7/c1-23(2,3)20(35)38-12-39-22(37)32-19(34)24(15-4-5-15,30-21(32)36)7-6-18(33)31-10-13-8-16(25(27,28)29)17(26)9-14(13)11-31/h8-9,15H,4-7,10-12H2,1-3H3,(H,30,36)/t24-/m0/s1
InChIKeyVLMGYBSKMUVWLW-DEOSSOPVSA-N
MW573.95 g/mol
LogP4.37
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate

2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate (PubChem CID 165399093) has the molecular formula C25H27ClF3N3O7 and a molecular weight of 573.95 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate
PubChem CID165399093
Molecular FormulaC25H27ClF3N3O7
Molecular Weight573.95 g/mol
Exact Mass573.15
IUPAC Name2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)N1C(=O)N[C@@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C25H27ClF3N3O7/c1-23(2,3)20(35)38-12-39-22(37)32-19(34)24(15-4-5-15,30-21(32)36)7-6-18(33)31-10-13-8-16(25(27,28)29)17(26)9-14(13)11-31/h8-9,15H,4-7,10-12H2,1-3H3,(H,30,36)/t24-/m0/s1
InChIKeyVLMGYBSKMUVWLW-DEOSSOPVSA-N
XLogP4.37
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate 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 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate (CID 165399093) is 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate is CC(C)(C)C(=O)OCOC(=O)N1C(=O)N[C@@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate?
The InChIKey is VLMGYBSKMUVWLW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27ClF3N3O7/c1-23(2,3)20(35)38-12-39-22(37)32-19(34)24(15-4-5-15,30-21(32)36)7-6-18(33)31-10-13-8-16(25(27,28)29)17(26)9-14(13)11-31/h8-9,15H,4-7,10-12H2,1-3H3,(H,30,36)/t24-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate?
2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate has a molecular weight of 573.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate is sourced from PubChem (CID 165399093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).