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

C23H21F3N4O4 — CID 90692294

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4/c1-12-2-4-15(9-17(12)23(24,25)26)28-22(34)27-10-13-3-5-16-14(8-13)11-30(21(16)33)18-6-7-19(31)29-20(18)32/h2-5,8-9,11,18,33H,6-7,10H2,1H3,(H2,27,28,34)(H,29,31,32)
InChIKeyCZYZVJMHGBPRMW-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.97
Rot. Bonds4

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 90692294) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID90692294
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4/c1-12-2-4-15(9-17(12)23(24,25)26)28-22(34)27-10-13-3-5-16-14(8-13)11-30(21(16)33)18-6-7-19(31)29-20(18)32/h2-5,8-9,11,18,33H,6-7,10H2,1H3,(H2,27,28,34)(H,29,31,32)
InChIKeyCZYZVJMHGBPRMW-UHFFFAOYSA-N
XLogP3.97
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Amino-1-hydroxyisoindol-2-yl)-3-fluoropiperidine-2,6-dione
CID 53667444
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 90734875
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 90742024
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 90958109
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 91096087
1-[[2-(2,6-Dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 91097181
(5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(2-oxopyrrolidin-1-yl)phenyl]imidazolidine-2,4-dione
CID 91137032
3-(3,5-Difluorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-1-methylurea
CID 91143363
2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91164774
3-(4-fluorophenyl)-1-(3-hydroxy-2H-isoindol-5-yl)piperazin-2-one
CID 91178201
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91189614
1-[[2-(2,6-Dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 91197473

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 90692294) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)cc1C(F)(F)F.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CZYZVJMHGBPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-12-2-4-15(9-17(12)23(24,25)26)28-22(34)27-10-13-3-5-16-14(8-13)11-30(21(16)33)18-6-7-19(31)29-20(18)32/h2-5,8-9,11,18,33H,6-7,10H2,1H3,(H2,27,28,34)(H,29,31,32).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90692294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).