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

C22H19F3N4O6 — CID 164584109

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCc1ncc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F
InChIInChI=1S/C22H19F3N4O6/c1-11-17(35-22(23,24)25)7-14(8-26-11)27-21(33)34-10-12-2-3-13-9-29(20(32)15(13)6-12)16-4-5-18(30)28-19(16)31/h2-3,6-8,16H,4-5,9-10H2,1H3,(H,27,33)(H,28,30,31)
InChIKeyGOVLUHXMVBQFDQ-UHFFFAOYSA-N
MW492.41 g/mol
LogP2.80
Rot. Bonds5

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

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 164584109) has the molecular formula C22H19F3N4O6 and a molecular weight of 492.41 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID164584109
Molecular FormulaC22H19F3N4O6
Molecular Weight492.41 g/mol
Exact Mass492.13
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCc1ncc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F
InChIInChI=1S/C22H19F3N4O6/c1-11-17(35-22(23,24)25)7-14(8-26-11)27-21(33)34-10-12-2-3-13-9-29(20(32)15(13)6-12)16-4-5-18(30)28-19(16)31/h2-3,6-8,16H,4-5,9-10H2,1H3,(H,27,33)(H,28,30,31)
InChIKeyGOVLUHXMVBQFDQ-UHFFFAOYSA-N
XLogP2.80
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 164584109) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate is Cc1ncc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is GOVLUHXMVBQFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O6/c1-11-17(35-22(23,24)25)7-14(8-26-11)27-21(33)34-10-12-2-3-13-9-29(20(32)15(13)6-12)16-4-5-18(30)28-19(16)31/h2-3,6-8,16H,4-5,9-10H2,1H3,(H,27,33)(H,28,30,31).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 492.41 g/mol, XLogP of 2.80, 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-[6-methyl-5-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 164584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).