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

C22H19F3N4O4S — CID 91197473

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(SC(F)(F)F)cc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C22H19F3N4O4S/c23-22(24,25)34-15-4-2-14(3-5-15)27-21(33)26-10-12-1-6-16-13(9-12)11-29(20(16)32)17-7-8-18(30)28-19(17)31/h1-6,9,11,17,32H,7-8,10H2,(H2,26,27,33)(H,28,30,31)
InChIKeyRHZUGXKYSFQDKB-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.26
Rot. Bonds5

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 91197473) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID91197473
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(SC(F)(F)F)cc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C22H19F3N4O4S/c23-22(24,25)34-15-4-2-14(3-5-15)27-21(33)26-10-12-1-6-16-13(9-12)11-29(20(16)32)17-7-8-18(30)28-19(17)31/h1-6,9,11,17,32H,7-8,10H2,(H2,26,27,33)(H,28,30,31)
InChIKeyRHZUGXKYSFQDKB-UHFFFAOYSA-N
XLogP4.26
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.26
H-Bond Donors ≤ 54
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 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 91197473) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(SC(F)(F)F)cc4)ccc3c2O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is RHZUGXKYSFQDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c23-22(24,25)34-15-4-2-14(3-5-15)27-21(33)26-10-12-1-6-16-13(9-12)11-29(20(16)32)17-7-8-18(30)28-19(17)31/h1-6,9,11,17,32H,7-8,10H2,(H2,26,27,33)(H,28,30,31).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 492.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 91197473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).