trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate

C25H20BrCl3N2O5 — CID 177380137

IUPACtrans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate
SMILESO=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIInChI=1S/C25H20BrCl3N2O5/c26-14-6-4-13(5-7-14)24(23(35)36-12-25(27,28)29)10-18(24)15-2-1-3-16-17(15)11-31(22(16)34)19-8-9-20(32)30-21(19)33/h1-7,18-19H,8-12H2,(H,30,32,33)/t18-,19?,24-/m0/s1
InChIKeyBCRNBNKOOHGSPY-GZODMWGESA-N
MW614.71 g/mol
LogP4.55
Rot. Bonds5

About trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate

trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate (PubChem CID 177380137) has the molecular formula C25H20BrCl3N2O5 and a molecular weight of 614.71 g/mol. Its IUPAC name is trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate
PubChem CID177380137
Molecular FormulaC25H20BrCl3N2O5
Molecular Weight614.71 g/mol
Exact Mass611.96
IUPAC Nametrans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate
SMILESO=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIInChI=1S/C25H20BrCl3N2O5/c26-14-6-4-13(5-7-14)24(23(35)36-12-25(27,28)29)10-18(24)15-2-1-3-16-17(15)11-31(22(16)34)19-8-9-20(32)30-21(19)33/h1-7,18-19H,8-12H2,(H,30,32,33)/t18-,19?,24-/m0/s1
InChIKeyBCRNBNKOOHGSPY-GZODMWGESA-N
XLogP4.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate
CID 177380147
2,2,2-trichloroethyl (1S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cycloprop-2-ene-1-carboxylate
CID 177380149
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclobutyl]ethyl]carbamate
CID 171809427
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586

Frequently Asked Questions

What is the IUPAC name of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate (CID 177380137) is trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate is O=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1.
What is the InChIKey of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is BCRNBNKOOHGSPY-GZODMWGESA-N. The full InChI is InChI=1S/C25H20BrCl3N2O5/c26-14-6-4-13(5-7-14)24(23(35)36-12-25(27,28)29)10-18(24)15-2-1-3-16-17(15)11-31(22(16)34)19-8-9-20(32)30-21(19)33/h1-7,18-19H,8-12H2,(H,30,32,33)/t18-,19?,24-/m0/s1.
What are the key properties of trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate?
trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 614.71 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 177380137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).