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

C25H20BrCl3N2O5 — CID 177380147

IUPACtrans-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
SMILESO=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H20BrCl3N2O5/c26-15-6-4-14(5-7-15)24(23(35)36-12-25(27,28)29)10-17(24)16-3-1-2-13-11-31(22(34)20(13)16)18-8-9-19(32)30-21(18)33/h1-7,17-18H,8-12H2,(H,30,32,33)/t17-,18?,24-/m0/s1
InChIKeyYEKKEZIYLYXSAP-UAYVXKRGSA-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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate

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 (PubChem CID 177380147) 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)-3-oxo-1H-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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate
PubChem CID177380147
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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate
SMILESO=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H20BrCl3N2O5/c26-15-6-4-14(5-7-15)24(23(35)36-12-25(27,28)29)10-17(24)16-3-1-2-13-11-31(22(34)20(13)16)18-8-9-19(32)30-21(18)33/h1-7,17-18H,8-12H2,(H,30,32,33)/t17-,18?,24-/m0/s1
InChIKeyYEKKEZIYLYXSAP-UAYVXKRGSA-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)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxylate
CID 177380137
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
5-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 167342093
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-(3-oxo-4-piperidin-3-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155177569
3-(5-bromo-4-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342219
3-[4-[[(3-amino-2,2-dimethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735757
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-[4-[(4-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718721
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724297

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)-3-oxo-1H-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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate (CID 177380147) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is YEKKEZIYLYXSAP-UAYVXKRGSA-N. The full InChI is InChI=1S/C25H20BrCl3N2O5/c26-15-6-4-14(5-7-15)24(23(35)36-12-25(27,28)29)10-17(24)16-3-1-2-13-11-31(22(34)20(13)16)18-8-9-19(32)30-21(18)33/h1-7,17-18H,8-12H2,(H,30,32,33)/t17-,18?,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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate?
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 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)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 177380147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).