ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

C23H21F2N3O5 — CID 5309043

IUPACethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C2=O)CC1
InChIInChI=1S/C23H21F2N3O5/c1-2-33-23(32)27-9-7-15(8-10-27)28-21(30)16-5-3-13(11-17(16)22(28)31)20(29)26-19-6-4-14(24)12-18(19)25/h3-6,11-12,15H,2,7-10H2,1H3,(H,26,29)
InChIKeyZEYQKGBGAMZYTB-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5309043) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID5309043
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Nameethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C2=O)CC1
InChIInChI=1S/C23H21F2N3O5/c1-2-33-23(32)27-9-7-15(8-10-27)28-21(30)16-5-3-13(11-17(16)22(28)31)20(29)26-19-6-4-14(24)12-18(19)25/h3-6,11-12,15H,2,7-10H2,1H3,(H,26,29)
InChIKeyZEYQKGBGAMZYTB-UHFFFAOYSA-N
XLogP3.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.43
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

5-(4-(2-Fluorophenyl)piperazine-1-carbonyl)-2-(p-tolyl)isoindoline-1,3-dione
CID 1263070
N-(2,4-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindoline-5-carboxamide
CID 4307616
N-(4-Methylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 5157141
Ethyl 4-(5-{[(4-fluorobenzyl)amino]carbonyl}-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)tetrahydro-1(2H)-pyridinecarboxylate
CID 5308622
4-[7-[(4-Fluorophenyl)carbamoyl]-1-keto-isoindolin-2-yl]piperidine-1-carboxylic acid ethyl ester
CID 9550958
N-(4-Ethylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 9551006
2-Cyclohexyl-3-oxo-N-[4-(propan-2-YL)phenyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990938
3-Oxo-2-(4-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 24937702
1-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-3-(4-fluoro-phenyl)-urea
CID 44538622
1-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-3-phenyl-urea
CID 44539325
3-Oxo-2-(3-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 46230562
1-[2-(2,6-dioxo-piperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-3-phenyl-urea
CID 57730507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 5309043) is ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZEYQKGBGAMZYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-2-33-23(32)27-9-7-15(8-10-27)28-21(30)16-5-3-13(11-17(16)22(28)31)20(29)26-19-6-4-14(24)12-18(19)25/h3-6,11-12,15H,2,7-10H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 457.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5309043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).