3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

C25H22F3N3O4 — CID 170982898

IUPAC3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(C(c1ccc(F)cc1)C1CC(F)(F)C1)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H22F3N3O4/c26-15-4-1-12(2-5-15)20(14-10-25(27,28)11-14)21-17-9-13(22(29)33)3-6-16(17)24(35)31(21)18-7-8-19(32)30-23(18)34/h1-6,9,14,18,20-21H,7-8,10-11H2,(H2,29,33)(H,30,32,34)
InChIKeyCVJKJCRSVMAZBL-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.06
Rot. Bonds5

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

3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 170982898) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
PubChem CID170982898
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(C(c1ccc(F)cc1)C1CC(F)(F)C1)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H22F3N3O4/c26-15-4-1-12(2-5-15)20(14-10-25(27,28)11-14)21-17-9-13(22(29)33)3-6-16(17)24(35)31(21)18-7-8-19(32)30-23(18)34/h1-6,9,14,18,20-21H,7-8,10-11H2,(H2,29,33)(H,30,32,34)
InChIKeyCVJKJCRSVMAZBL-UHFFFAOYSA-N
XLogP3.06
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.06
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-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736217
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-cyclopentyl-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736135
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
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-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736176
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-(1-hydroxy-3-oxo-6-pent-1-en-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155036962
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
3-cyclobutyl-2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxoisoindole-5-carboxamide
CID 175522806
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 170982898) is 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is NC(=O)c1ccc2c(c1)C(C(c1ccc(F)cc1)C1CC(F)(F)C1)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is CVJKJCRSVMAZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-15-4-1-12(2-5-15)20(14-10-25(27,28)11-14)21-17-9-13(22(29)33)3-6-16(17)24(35)31(21)18-7-8-19(32)30-23(18)34/h1-6,9,14,18,20-21H,7-8,10-11H2,(H2,29,33)(H,30,32,34).
What are the key properties of 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 485.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 170982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).