2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide

C24H20F3N3O4 — CID 155732541

IUPAC2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3cc(C(=O)NC(/C=C/C(F)(F)F)c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H20F3N3O4/c25-24(26,27)11-10-18(14-4-2-1-3-5-14)28-21(32)15-6-7-17-16(12-15)13-30(23(17)34)19-8-9-20(31)29-22(19)33/h1-7,10-12,18-19H,8-9,13H2,(H,28,32)(H,29,31,33)/b11-10+
InChIKeyTZQSSFRYNPJFHV-ZHACJKMWSA-N
MW471.44 g/mol
LogP3.04
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide

2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide (PubChem CID 155732541) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide
PubChem CID155732541
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3cc(C(=O)NC(/C=C/C(F)(F)F)c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H20F3N3O4/c25-24(26,27)11-10-18(14-4-2-1-3-5-14)28-21(32)15-6-7-17-16(12-15)13-30(23(17)34)19-8-9-20(31)29-22(19)33/h1-7,10-12,18-19H,8-9,13H2,(H,28,32)(H,29,31,33)/b11-10+
InChIKeyTZQSSFRYNPJFHV-ZHACJKMWSA-N
XLogP3.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
N-[(R)-cyclopentyl(phenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231155
(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 166425969
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338947
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-3H-isoindole-5-carboxamide
CID 155338913
N-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339050
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[2,2,2-trifluoro-1-(2-morpholin-4-ylphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338686
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide (CID 155732541) is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide is O=C1CCC(N2Cc3cc(C(=O)NC(/C=C/C(F)(F)F)c4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide?
The InChIKey is TZQSSFRYNPJFHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c25-24(26,27)11-10-18(14-4-2-1-3-5-14)28-21(32)15-6-7-17-16(12-15)13-30(23(17)34)19-8-9-20(31)29-22(19)33/h1-7,10-12,18-19H,8-9,13H2,(H,28,32)(H,29,31,33)/b11-10+.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide?
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enyl]-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155732541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).