3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H18F3N5O5 — CID 146666808

IUPAC3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(-c5cccc(OC(F)(F)F)c5)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18F3N5O5/c24-23(25,26)36-15-4-1-3-14(9-15)31-10-13(28-29-31)12-35-19-6-2-5-16-17(19)11-30(22(16)34)18-7-8-20(32)27-21(18)33/h1-6,9-10,18H,7-8,11-12H2,(H,27,32,33)
InChIKeyTVPJPGUPCUFFCW-UHFFFAOYSA-N
MW501.42 g/mol
LogP2.51
Rot. Bonds6

About 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146666808) has the molecular formula C23H18F3N5O5 and a molecular weight of 501.42 g/mol. Its IUPAC name is 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146666808
Molecular FormulaC23H18F3N5O5
Molecular Weight501.42 g/mol
Exact Mass501.13
IUPAC Name3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(-c5cccc(OC(F)(F)F)c5)nn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18F3N5O5/c24-23(25,26)36-15-4-1-3-14(9-15)31-10-13(28-29-31)12-35-19-6-2-5-16-17(19)11-30(22(16)34)18-7-8-20(32)27-21(18)33/h1-6,9-10,18H,7-8,11-12H2,(H,27,32,33)
InChIKeyTVPJPGUPCUFFCW-UHFFFAOYSA-N
XLogP2.51
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146666808) is 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cn(-c5cccc(OC(F)(F)F)c5)nn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TVPJPGUPCUFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O5/c24-23(25,26)36-15-4-1-3-14(9-15)31-10-13(28-29-31)12-35-19-6-2-5-16-17(19)11-30(22(16)34)18-7-8-20(32)27-21(18)33/h1-6,9-10,18H,7-8,11-12H2,(H,27,32,33).
What are the key properties of 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146666808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).