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

C22H19ClFN3O4 — CID 164736217

IUPAC3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@@H](c1ccc(F)cc1Cl)C1c2cc(C(N)=O)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C22H19ClFN3O4/c1-10(13-5-3-12(24)9-16(13)23)19-15-8-11(20(25)29)2-4-14(15)22(31)27(19)17-6-7-18(28)26-21(17)30/h2-5,8-10,17,19H,6-7H2,1H3,(H2,25,29)(H,26,28,30)/t10-,17?,19?/m0/s1
InChIKeySTNJKYNMCSXTJN-QNVXYWCQSA-N
MW443.86 g/mol
LogP2.68
Rot. Bonds4

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

3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 164736217) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
PubChem CID164736217
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@@H](c1ccc(F)cc1Cl)C1c2cc(C(N)=O)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C22H19ClFN3O4/c1-10(13-5-3-12(24)9-16(13)23)19-15-8-11(20(25)29)2-4-14(15)22(31)27(19)17-6-7-18(28)26-21(17)30/h2-5,8-10,17,19H,6-7H2,1H3,(H2,25,29)(H,26,28,30)/t10-,17?,19?/m0/s1
InChIKeySTNJKYNMCSXTJN-QNVXYWCQSA-N
XLogP2.68
TPSA109.57 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 ≤ 52.68
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

3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736225
3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 170982898
3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736186
3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736176
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338954
3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736220
3-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736135
3-(1-hydroxy-3-oxo-6-pent-1-en-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155036962
3-[6-(4-fluoro-1,5-dimethyl-1,3-dihydroisoindole-2-carbonyl)-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178033027
3-cyclobutyl-2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxoisoindole-5-carboxamide
CID 175522806
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
CID 158130854

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 164736217) is 3-[(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 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is C[C@@H](c1ccc(F)cc1Cl)C1c2cc(C(N)=O)ccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is STNJKYNMCSXTJN-QNVXYWCQSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-10(13-5-3-12(24)9-16(13)23)19-15-8-11(20(25)29)2-4-14(15)22(31)27(19)17-6-7-18(28)26-21(17)30/h2-5,8-10,17,19H,6-7H2,1H3,(H2,25,29)(H,26,28,30)/t10-,17?,19?/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
3-[(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 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 164736217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).