(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C26H30F3N3O11 — CID 166681221

IUPAC(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCC(=O)OC(=O)C(F)(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H30F3N3O11/c27-26(28,29)25(38)43-21(34)5-7-39-9-11-41-13-14-42-12-10-40-8-6-30-16-1-2-17-18(15-16)24(37)32(23(17)36)19-3-4-20(33)31-22(19)35/h1-2,15,19,30H,3-14H2,(H,31,33,35)
InChIKeySAFIYTGWUWHNJF-UHFFFAOYSA-N
MW617.53 g/mol
LogP0.59
Rot. Bonds17

About (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 166681221) has the molecular formula C26H30F3N3O11 and a molecular weight of 617.53 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID166681221
Molecular FormulaC26H30F3N3O11
Molecular Weight617.53 g/mol
Exact Mass617.18
IUPAC Name(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCC(=O)OC(=O)C(F)(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H30F3N3O11/c27-26(28,29)25(38)43-21(34)5-7-39-9-11-41-13-14-42-12-10-40-8-6-30-16-1-2-17-18(15-16)24(37)32(23(17)36)19-3-4-20(33)31-22(19)35/h1-2,15,19,30H,3-14H2,(H,31,33,35)
InChIKeySAFIYTGWUWHNJF-UHFFFAOYSA-N
XLogP0.59
TPSA175.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate
CID 156811854
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566931
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 139402582
2-(2,6-dioxopiperidin-3-yl)-5-[2-(2-propoxyethoxy)ethylamino]isoindole-1,3-dione
CID 155177661
tert-butyl 4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 154659236
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]propanamide
CID 175271647
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
tert-butyl N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659290
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
CID 167462851

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 166681221) is (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCC(=O)OC(=O)C(F)(F)F)cc3C2=O)C(=O)N1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is SAFIYTGWUWHNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O11/c27-26(28,29)25(38)43-21(34)5-7-39-9-11-41-13-14-42-12-10-40-8-6-30-16-1-2-17-18(15-16)24(37)32(23(17)36)19-3-4-20(33)31-22(19)35/h1-2,15,19,30H,3-14H2,(H,31,33,35).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 617.53 g/mol, XLogP of 0.59, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166681221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).