[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate

C21H17F3N4O6 — CID 164584241

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(OC(F)(F)F)ccn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17F3N4O6/c22-21(23,24)34-13-5-6-25-16(8-13)26-20(32)33-10-11-1-2-12-9-28(19(31)14(12)7-11)15-3-4-17(29)27-18(15)30/h1-2,5-8,15H,3-4,9-10H2,(H,25,26,32)(H,27,29,30)
InChIKeyRDMNBDAQOZPAKK-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.49
Rot. Bonds5

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate (PubChem CID 164584241) has the molecular formula C21H17F3N4O6 and a molecular weight of 478.38 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate
PubChem CID164584241
Molecular FormulaC21H17F3N4O6
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(OC(F)(F)F)ccn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17F3N4O6/c22-21(23,24)34-13-5-6-25-16(8-13)26-20(32)33-10-11-1-2-12-9-28(19(31)14(12)7-11)15-3-4-17(29)27-18(15)30/h1-2,5-8,15H,3-4,9-10H2,(H,25,26,32)(H,27,29,30)
InChIKeyRDMNBDAQOZPAKK-UHFFFAOYSA-N
XLogP2.49
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334013
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
US20230348426, Example 23
CID 169319306
US20230348426, Example 32
CID 169319357
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 164584109
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(5-fluoro-6-piperidin-1-yl-3-pyridinyl)carbamate
CID 164584135
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]carbamate
CID 164584286
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate
CID 164584354
[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate
CID 166074231
[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-(4-phenyl-2-pyridinyl)carbamate
CID 166074280
[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]carbamate
CID 166074355
3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid
CID 67306786

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate (CID 164584241) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(OC(F)(F)F)ccn4)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate?
The InChIKey is RDMNBDAQOZPAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O6/c22-21(23,24)34-13-5-6-25-16(8-13)26-20(32)33-10-11-1-2-12-9-28(19(31)14(12)7-11)15-3-4-17(29)27-18(15)30/h1-2,5-8,15H,3-4,9-10H2,(H,25,26,32)(H,27,29,30).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate has a molecular weight of 478.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(trifluoromethoxy)-2-pyridinyl]carbamate is sourced from PubChem (CID 164584241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).