[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid

C26H28FN3O6S — CID 176892116

IUPAC[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid
SMILESCc1cccc(C([C@@H]2CCN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)C[C@@H]2F)S(=O)(=O)O)c1
InChIInChI=1S/C26H28FN3O6S/c1-15-3-2-4-16(11-15)24(37(34,35)36)19-9-10-29(14-21(19)27)18-6-5-17-13-30(26(33)20(17)12-18)22-7-8-23(31)28-25(22)32/h2-6,11-12,19,21-22,24H,7-10,13-14H2,1H3,(H,28,31,32)(H,34,35,36)/t19-,21+,22-,24?/m1/s1
InChIKeyHVWKSGVAYABHFX-AAWHNNQASA-N
MW529.59 g/mol
LogP2.55
Rot. Bonds5

About [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid

[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid (PubChem CID 176892116) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid.

Molecular Properties

Compound Name[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid
PubChem CID176892116
Molecular FormulaC26H28FN3O6S
Molecular Weight529.59 g/mol
Exact Mass529.17
IUPAC Name[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid
SMILESCc1cccc(C([C@@H]2CCN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)C[C@@H]2F)S(=O)(=O)O)c1
InChIInChI=1S/C26H28FN3O6S/c1-15-3-2-4-16(11-15)24(37(34,35)36)19-9-10-29(14-21(19)27)18-6-5-17-13-30(26(33)20(17)12-18)22-7-8-23(31)28-25(22)32/h2-6,11-12,19,21-22,24H,7-10,13-14H2,1H3,(H,28,31,32)(H,34,35,36)/t19-,21+,22-,24?/m1/s1
InChIKeyHVWKSGVAYABHFX-AAWHNNQASA-N
XLogP2.55
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(3-tert-butylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504339
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170384962
3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167755691
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[5-[4-[hydroxy(phenyl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167864604
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[5-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844208
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167604449

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid?
The IUPAC name of [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid (CID 176892116) is [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid.
What is the SMILES notation for [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid?
The canonical SMILES for [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid is Cc1cccc(C([C@@H]2CCN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)C[C@@H]2F)S(=O)(=O)O)c1.
What is the InChIKey of [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid?
The InChIKey is HVWKSGVAYABHFX-AAWHNNQASA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-15-3-2-4-16(11-15)24(37(34,35)36)19-9-10-29(14-21(19)27)18-6-5-17-13-30(26(33)20(17)12-18)22-7-8-23(31)28-25(22)32/h2-6,11-12,19,21-22,24H,7-10,13-14H2,1H3,(H,28,31,32)(H,34,35,36)/t19-,21+,22-,24?/m1/s1.
What are the key properties of [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid?
[(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid has a molecular weight of 529.59 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-4-yl]-(3-methylphenyl)methanesulfonic acid is sourced from PubChem (CID 176892116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).