2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide

C22H17F4N3O4 — CID 155338947

IUPAC2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
SMILESO=C1CC[C@H](N2Cc3cc(C(=O)N[C@H](c4ccc(F)cc4)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17F4N3O4/c23-14-4-1-11(2-5-14)18(22(24,25)26)28-19(31)12-3-6-15-13(9-12)10-29(21(15)33)16-7-8-17(30)27-20(16)32/h1-6,9,16,18H,7-8,10H2,(H,28,31)(H,27,30,32)/t16-,18+/m0/s1
InChIKeyQNHSYWMURJOOIJ-FUHWJXTLSA-N
MW463.39 g/mol
LogP2.62
Rot. Bonds4

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide

2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide (PubChem CID 155338947) has the molecular formula C22H17F4N3O4 and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
PubChem CID155338947
Molecular FormulaC22H17F4N3O4
Molecular Weight463.39 g/mol
Exact Mass463.12
IUPAC Name2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
SMILESO=C1CC[C@H](N2Cc3cc(C(=O)N[C@H](c4ccc(F)cc4)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17F4N3O4/c23-14-4-1-11(2-5-14)18(22(24,25)26)28-19(31)12-3-6-15-13(9-12)10-29(21(15)33)16-7-8-17(30)27-20(16)32/h1-6,9,16,18H,7-8,10H2,(H,28,31)(H,27,30,32)/t16-,18+/m0/s1
InChIKeyQNHSYWMURJOOIJ-FUHWJXTLSA-N
XLogP2.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
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
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-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338858
N-[(1R)-1-(5-chloro-3-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
CID 175712709
N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 155338880
N-[1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338810
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
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338954

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide?
The IUPAC name of 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) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide is O=C1CC[C@H](N2Cc3cc(C(=O)N[C@H](c4ccc(F)cc4)C(F)(F)F)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide?
The InChIKey is QNHSYWMURJOOIJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H17F4N3O4/c23-14-4-1-11(2-5-14)18(22(24,25)26)28-19(31)12-3-6-15-13(9-12)10-29(21(15)33)16-7-8-17(30)27-20(16)32/h1-6,9,16,18H,7-8,10H2,(H,28,31)(H,27,30,32)/t16-,18+/m0/s1.
What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide?
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155338947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).