[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C24H27ClF3N3O5 — CID 165399125

IUPAC[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCN1C(=O)N[C@@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C24H27ClF3N3O5/c1-22(2,3)20(34)36-12-31-19(33)23(15-4-5-15,29-21(31)35)7-6-18(32)30-10-13-8-16(24(26,27)28)17(25)9-14(13)11-30/h8-9,15H,4-7,10-12H2,1-3H3,(H,29,35)/t23-/m0/s1
InChIKeyAVOJUJLQNXNQHA-QHCPKHFHSA-N
MW529.94 g/mol
LogP4.23
Rot. Bonds6

About [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 165399125) has the molecular formula C24H27ClF3N3O5 and a molecular weight of 529.94 g/mol. Its IUPAC name is [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID165399125
Molecular FormulaC24H27ClF3N3O5
Molecular Weight529.94 g/mol
Exact Mass529.16
IUPAC Name[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCN1C(=O)N[C@@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C24H27ClF3N3O5/c1-22(2,3)20(34)36-12-31-19(33)23(15-4-5-15,29-21(31)35)7-6-18(32)30-10-13-8-16(24(26,27)28)17(25)9-14(13)11-30/h8-9,15H,4-7,10-12H2,1-3H3,(H,29,35)/t23-/m0/s1
InChIKeyAVOJUJLQNXNQHA-QHCPKHFHSA-N
XLogP4.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

US20240299360, Example 86-1
CID 156822988
US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
(5S)-5-[(2R)-3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 156822863
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
1-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-hydroxy-2-methylpropan-1-one;5-cyclopropylimidazolidine-2,4-dione;ethane
CID 156823126
(5R)-5-[(2S)-3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 156823223
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156823232
(5R)-5-[(2R)-3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 156823240

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 165399125) is [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCN1C(=O)N[C@@](CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.
What is the InChIKey of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AVOJUJLQNXNQHA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27ClF3N3O5/c1-22(2,3)20(34)36-12-31-19(33)23(15-4-5-15,29-21(31)35)7-6-18(32)30-10-13-8-16(24(26,27)28)17(25)9-14(13)11-30/h8-9,15H,4-7,10-12H2,1-3H3,(H,29,35)/t23-/m0/s1.
What are the key properties of [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 529.94 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165399125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).