N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide

C22H18F3N3O4S — CID 90899969

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C1CCC(n2cc3cc(CNC(=O)c4ccc(SC(F)(F)F)cc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C22H18F3N3O4S/c23-22(24,25)33-15-4-2-13(3-5-15)19(30)26-10-12-1-6-16-14(9-12)11-28(21(16)32)17-7-8-18(29)27-20(17)31/h1-6,9,11,17,32H,7-8,10H2,(H,26,30)(H,27,29,31)
InChIKeyOCKJWMVMQWYRLX-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.87
Rot. Bonds5

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 90899969) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID90899969
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C1CCC(n2cc3cc(CNC(=O)c4ccc(SC(F)(F)F)cc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C22H18F3N3O4S/c23-22(24,25)33-15-4-2-13(3-5-15)19(30)26-10-12-1-6-16-14(9-12)11-28(21(16)32)17-7-8-18(29)27-20(17)31/h1-6,9,11,17,32H,7-8,10H2,(H,26,30)(H,27,29,31)
InChIKeyOCKJWMVMQWYRLX-UHFFFAOYSA-N
XLogP3.87
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide (CID 90899969) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide is O=C1CCC(n2cc3cc(CNC(=O)c4ccc(SC(F)(F)F)cc4)ccc3c2O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is OCKJWMVMQWYRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c23-22(24,25)33-15-4-2-13(3-5-15)19(30)26-10-12-1-6-16-14(9-12)11-28(21(16)32)17-7-8-18(29)27-20(17)31/h1-6,9,11,17,32H,7-8,10H2,(H,26,30)(H,27,29,31).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 477.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 90899969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).