3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide

C23H19F4N3O5 — CID 166074515

IUPAC3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide
SMILESO=C1CCC(N2Cc3ccc(CCC(=O)Nc4ccc(F)c(OC(F)(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H19F4N3O5/c24-16-5-4-14(10-18(16)35-23(25,26)27)28-19(31)7-2-12-1-3-13-11-30(22(34)15(13)9-12)17-6-8-20(32)29-21(17)33/h1,3-5,9-10,17H,2,6-8,11H2,(H,28,31)(H,29,32,33)
InChIKeyIUVOWMONZKZJDF-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.06
Rot. Bonds6

About 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide

3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide (PubChem CID 166074515) has the molecular formula C23H19F4N3O5 and a molecular weight of 493.41 g/mol. Its IUPAC name is 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide
PubChem CID166074515
Molecular FormulaC23H19F4N3O5
Molecular Weight493.41 g/mol
Exact Mass493.13
IUPAC Name3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide
SMILESO=C1CCC(N2Cc3ccc(CCC(=O)Nc4ccc(F)c(OC(F)(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H19F4N3O5/c24-16-5-4-14(10-18(16)35-23(25,26)27)28-19(31)7-2-12-1-3-13-11-30(22(34)15(13)9-12)17-6-8-20(32)29-21(17)33/h1,3-5,9-10,17H,2,6-8,11H2,(H,28,31)(H,29,32,33)
InChIKeyIUVOWMONZKZJDF-UHFFFAOYSA-N
XLogP3.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate
CID 174303636
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate
CID 164584206
3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[3-[[2-methoxyethyl(methyl)amino]methyl]-4-pyridin-4-ylphenyl]propanamide
CID 171484495
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]acetamide
CID 156502027
N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide
CID 171484493
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 164584017
2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647031
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide (CID 166074515) is 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide is O=C1CCC(N2Cc3ccc(CCC(=O)Nc4ccc(F)c(OC(F)(F)F)c4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is IUVOWMONZKZJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O5/c24-16-5-4-14(10-18(16)35-23(25,26)27)28-19(31)7-2-12-1-3-13-11-30(22(34)15(13)9-12)17-6-8-20(32)29-21(17)33/h1,3-5,9-10,17H,2,6-8,11H2,(H,28,31)(H,29,32,33).
What are the key properties of 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide?
3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 493.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[4-fluoro-3-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 166074515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).