ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C25H33F2N3O4 — CID 178161184

IUPACethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F2N3O4/c1-2-34-25(33)30-11-7-17(8-12-30)13-16-5-9-29(10-6-16)18-14-20(26)23(21(27)15-18)19-3-4-22(31)28-24(19)32/h14-17,19H,2-13H2,1H3,(H,28,31,32)
InChIKeyLPKUXNHZVORAQP-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.96
Rot. Bonds5

About ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178161184) has the molecular formula C25H33F2N3O4 and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID178161184
Molecular FormulaC25H33F2N3O4
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Nameethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F2N3O4/c1-2-34-25(33)30-11-7-17(8-12-30)13-16-5-9-29(10-6-16)18-14-20(26)23(21(27)15-18)19-3-4-22(31)28-24(19)32/h14-17,19H,2-13H2,1H3,(H,28,31,32)
InChIKeyLPKUXNHZVORAQP-UHFFFAOYSA-N
XLogP3.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161715
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate;hydrofluoride
CID 178160958
2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]acetaldehyde
CID 166947439
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178160788
tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 170185752
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
3-[4-(3-aminoazetidin-1-yl)-2-fluoro-6-methylphenyl]piperidine-2,6-dione
CID 171541260
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 178161127
ethyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 178161660
2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541076
butane;3-(2,6-difluoro-4-methylphenyl)piperidine-2,6-dione
CID 172617426
[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178161184) is ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CC2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LPKUXNHZVORAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O4/c1-2-34-25(33)30-11-7-17(8-12-30)13-16-5-9-29(10-6-16)18-14-20(26)23(21(27)15-18)19-3-4-22(31)28-24(19)32/h14-17,19H,2-13H2,1H3,(H,28,31,32).
What are the key properties of ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178161184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).