4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide

C23H27FN4O5 — CID 167088586

IUPAC4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
SMILESCCNC(=O)C1CCC(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H27FN4O5/c1-2-25-20(30)13-5-3-12(4-6-13)11-26-17-10-15-14(9-16(17)24)22(32)28(23(15)33)18-7-8-19(29)27-21(18)31/h9-10,12-13,18,26H,2-8,11H2,1H3,(H,25,30)(H,27,29,31)
InChIKeyHPSMRVXUQXZFRJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.58
Rot. Bonds6

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide

4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide (PubChem CID 167088586) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
PubChem CID167088586
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
SMILESCCNC(=O)C1CCC(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H27FN4O5/c1-2-25-20(30)13-5-3-12(4-6-13)11-26-17-10-15-14(9-16(17)24)22(32)28(23(15)33)18-7-8-19(29)27-21(18)31/h9-10,12-13,18,26H,2-8,11H2,1H3,(H,25,30)(H,27,29,31)
InChIKeyHPSMRVXUQXZFRJ-UHFFFAOYSA-N
XLogP1.58
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
CID 167088474
butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
CID 166545974
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
CID 171158327
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
CID 167513345
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[2-methyl-2-(3-methylbutoxy)propyl]amino]isoindole-1,3-dione
CID 167513364
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 175333442
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 175333441
N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide
CID 171158263
3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde
CID 155331711

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide (CID 167088586) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide is CCNC(=O)C1CCC(CNc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide?
The InChIKey is HPSMRVXUQXZFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-2-25-20(30)13-5-3-12(4-6-13)11-26-17-10-15-14(9-16(17)24)22(32)28(23(15)33)18-7-8-19(29)27-21(18)31/h9-10,12-13,18,26H,2-8,11H2,1H3,(H,25,30)(H,27,29,31).
What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide?
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide is sourced from PubChem (CID 167088586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).