3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H16F5N3O4 — CID 155351339

IUPAC3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C(=O)C[C@H](c4ncccc4F)C(F)(F)F)c3F)C2=O)C(=O)N1
InChIInChI=1S/C22H16F5N3O4/c23-14-2-1-7-28-19(14)13(22(25,26)27)8-16(31)11-4-3-10-12(18(11)24)9-30(21(10)34)15-5-6-17(32)29-20(15)33/h1-4,7,13,15H,5-6,8-9H2,(H,29,32,33)/t13-,15?/m1/s1
InChIKeyXPJUXPDWUITETR-AFYYWNPRSA-N
MW481.38 g/mol
LogP3.04
Rot. Bonds5

About 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155351339) has the molecular formula C22H16F5N3O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155351339
Molecular FormulaC22H16F5N3O4
Molecular Weight481.38 g/mol
Exact Mass481.11
IUPAC Name3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C(=O)C[C@H](c4ncccc4F)C(F)(F)F)c3F)C2=O)C(=O)N1
InChIInChI=1S/C22H16F5N3O4/c23-14-2-1-7-28-19(14)13(22(25,26)27)8-16(31)11-4-3-10-12(18(11)24)9-30(21(10)34)15-5-6-17(32)29-20(15)33/h1-4,7,13,15H,5-6,8-9H2,(H,29,32,33)/t13-,15?/m1/s1
InChIKeyXPJUXPDWUITETR-AFYYWNPRSA-N
XLogP3.04
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 155338898
N-[(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 155338989
(3S)-3-[6-[(3R)-3-(3,5-dichloro-2-pyridinyl)-4,4,4-trifluorobutanoyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158699442
2-[(3S)-2,6-dioxopiperidin-3-yl]-N-[(R)-(1-fluorocyclopropyl)-(3-fluoro-2-pyridinyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167230778
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829268
3-[6-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784604
3-[7-fluoro-6-[4-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-(trifluoromethyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784381
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-fluorobenzamide
CID 154810838
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
3-[7-(7-fluoro-1H-indol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423081
3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418922

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155351339) is 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C(=O)C[C@H](c4ncccc4F)C(F)(F)F)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XPJUXPDWUITETR-AFYYWNPRSA-N. The full InChI is InChI=1S/C22H16F5N3O4/c23-14-2-1-7-28-19(14)13(22(25,26)27)8-16(31)11-4-3-10-12(18(11)24)9-30(21(10)34)15-5-6-17(32)29-20(15)33/h1-4,7,13,15H,5-6,8-9H2,(H,29,32,33)/t13-,15?/m1/s1.
What are the key properties of 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 481.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-3-oxo-6-[(3R)-4,4,4-trifluoro-3-(3-fluoro-2-pyridinyl)butanoyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155351339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).