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

C22H19ClFN3O4 — CID 155338954

IUPACN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3O4/c1-11(15-5-3-14(24)9-17(15)23)25-20(29)12-2-4-16-13(8-12)10-27(22(16)31)18-6-7-19(28)26-21(18)30/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,25,29)(H,26,28,30)/t11-,18?/m0/s1
InChIKeySQUGKUVPVDBGGA-FAQQKDIKSA-N
MW443.86 g/mol
LogP2.73
Rot. Bonds4

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

N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 155338954) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
PubChem CID155338954
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC NameN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3O4/c1-11(15-5-3-14(24)9-17(15)23)25-20(29)12-2-4-16-13(8-12)10-27(22(16)31)18-6-7-19(28)26-21(18)30/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,25,29)(H,26,28,30)/t11-,18?/m0/s1
InChIKeySQUGKUVPVDBGGA-FAQQKDIKSA-N
XLogP2.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 52.73
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-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
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-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167230693
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-cyclobutylmethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
CID 167230602
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-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338858
N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338838
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-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
N-[(R)-cyclopentyl(phenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231155
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 155338954) is N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is SQUGKUVPVDBGGA-FAQQKDIKSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-11(15-5-3-14(24)9-17(15)23)25-20(29)12-2-4-16-13(8-12)10-27(22(16)31)18-6-7-19(28)26-21(18)30/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,25,29)(H,26,28,30)/t11-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 443.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155338954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).