3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H38F2N2O3S — CID 164962545

IUPAC3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CC(CCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC(F)(F)C1
InChIInChI=1S/C28H38F2N2O3S/c1-19-15-20(17-28(29,30)16-19)9-6-4-2-3-5-7-14-36-24-11-8-10-21-22(24)18-32(27(21)35)23-12-13-25(33)31-26(23)34/h8,10-11,19-20,23H,2-7,9,12-18H2,1H3,(H,31,33,34)
InChIKeyPPRSOHXNKIQXSY-UHFFFAOYSA-N
MW520.69 g/mol
LogP6.34
Rot. Bonds11

About 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164962545) has the molecular formula C28H38F2N2O3S and a molecular weight of 520.69 g/mol. Its IUPAC name is 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164962545
Molecular FormulaC28H38F2N2O3S
Molecular Weight520.69 g/mol
Exact Mass520.26
IUPAC Name3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CC(CCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC(F)(F)C1
InChIInChI=1S/C28H38F2N2O3S/c1-19-15-20(17-28(29,30)16-19)9-6-4-2-3-5-7-14-36-24-11-8-10-21-22(24)18-32(27(21)35)23-12-13-25(33)31-26(23)34/h8,10-11,19-20,23H,2-7,9,12-18H2,1H3,(H,31,33,34)
InChIKeyPPRSOHXNKIQXSY-UHFFFAOYSA-N
XLogP6.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
3-[7-[8-(4,4-difluoropiperidin-1-yl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689942
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165003238
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921094
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921416
3-[7-[7-[(4,4-dimethylcyclohexyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689843
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464

Frequently Asked Questions

What is the IUPAC name of 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164962545) is 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CC(CCCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC(F)(F)C1.
What is the InChIKey of 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PPRSOHXNKIQXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O3S/c1-19-15-20(17-28(29,30)16-19)9-6-4-2-3-5-7-14-36-24-11-8-10-21-22(24)18-32(27(21)35)23-12-13-25(33)31-26(23)34/h8,10-11,19-20,23H,2-7,9,12-18H2,1H3,(H,31,33,34).
What are the key properties of 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 520.69 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[8-(3,3-difluoro-5-methylcyclohexyl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164962545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).