N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide

C21H17F3N2O5 — CID 40975457

IUPACN-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C21H17F3N2O5/c22-21(23,24)20(29)25-12-3-5-13(6-4-12)31-14-7-8-16-17(10-14)19(28)26(18(16)27)11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,29)/t15-/m0/s1
InChIKeyAXEBAKNZHDNRKQ-HNNXBMFYSA-N
MW434.37 g/mol
LogP3.75
Rot. Bonds5

About N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide

N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 40975457) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID40975457
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC NameN-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C21H17F3N2O5/c22-21(23,24)20(29)25-12-3-5-13(6-4-12)31-14-7-8-16-17(10-14)19(28)26(18(16)27)11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,29)/t15-/m0/s1
InChIKeyAXEBAKNZHDNRKQ-HNNXBMFYSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362533
5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide
CID 17362402
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 17362493
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-methoxybenzamide
CID 17362416
5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2924807
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362546
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide
CID 17362491
[3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate
CID 17362437
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362050
2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362492
2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362594

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide (CID 40975457) is N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide is O=C1c2ccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc2C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is AXEBAKNZHDNRKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c22-21(23,24)20(29)25-12-3-5-13(6-4-12)31-14-7-8-16-17(10-14)19(28)26(18(16)27)11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,29)/t15-/m0/s1.
What are the key properties of N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 434.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 40975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).