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

C30H37ClF3N3O7 — CID 165399082

IUPAC[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCN1C(=O)N(COC(=O)C(C)(C)C)C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C30H37ClF3N3O7/c1-27(2,3)24(40)43-15-36-23(39)29(19-7-8-19,37(26(36)42)16-44-25(41)28(4,5)6)10-9-22(38)35-13-17-11-20(30(32,33)34)21(31)12-18(17)14-35/h11-12,19H,7-10,13-16H2,1-6H3
InChIKeyDQSFPYKPBMXGKA-UHFFFAOYSA-N
MW644.09 g/mol
LogP5.49
Rot. Bonds8

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

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 165399082) has the molecular formula C30H37ClF3N3O7 and a molecular weight of 644.09 g/mol. Its IUPAC name is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID165399082
Molecular FormulaC30H37ClF3N3O7
Molecular Weight644.09 g/mol
Exact Mass643.23
IUPAC Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCN1C(=O)N(COC(=O)C(C)(C)C)C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
InChIInChI=1S/C30H37ClF3N3O7/c1-27(2,3)24(40)43-15-36-23(39)29(19-7-8-19,37(26(36)42)16-44-25(41)28(4,5)6)10-9-22(38)35-13-17-11-20(30(32,33)34)21(31)12-18(17)14-35/h11-12,19H,7-10,13-16H2,1-6H3
InChIKeyDQSFPYKPBMXGKA-UHFFFAOYSA-N
XLogP5.49
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.09
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate 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
(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
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
CID 165399073

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 165399082) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCN1C(=O)N(COC(=O)C(C)(C)C)C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.
What is the InChIKey of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DQSFPYKPBMXGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N3O7/c1-27(2,3)24(40)43-15-36-23(39)29(19-7-8-19,37(26(36)42)16-44-25(41)28(4,5)6)10-9-22(38)35-13-17-11-20(30(32,33)34)21(31)12-18(17)14-35/h11-12,19H,7-10,13-16H2,1-6H3.
What are the key properties of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 644.09 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165399082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).