3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C20H28FN3O4 — CID 176706048

IUPAC3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOC(CC1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1)OC
InChIInChI=1S/C20H28FN3O4/c1-27-19(28-2)11-13-7-9-24(10-8-13)17-5-3-14(12-15(17)21)22-16-4-6-18(25)23-20(16)26/h3,5,12-13,16,19,22H,4,6-11H2,1-2H3,(H,23,25,26)
InChIKeyNOUMMUZEIWBRMU-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.27
Rot. Bonds7

About 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 176706048) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID176706048
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOC(CC1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1)OC
InChIInChI=1S/C20H28FN3O4/c1-27-19(28-2)11-13-7-9-24(10-8-13)17-5-3-14(12-15(17)21)22-16-4-6-18(25)23-20(16)26/h3,5,12-13,16,19,22H,4,6-11H2,1-2H3,(H,23,25,26)
InChIKeyNOUMMUZEIWBRMU-UHFFFAOYSA-N
XLogP2.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde
CID 172589741
3-[3-fluoro-4-[3-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
CID 170953248
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
CID 171637388
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
3-[4-[4-(4-aminopiperidin-1-yl)-3-fluoropiperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 172589839
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 178082091
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 176706048) is 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COC(CC1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1)OC.
What is the InChIKey of 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is NOUMMUZEIWBRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-27-19(28-2)11-13-7-9-24(10-8-13)17-5-3-14(12-15(17)21)22-16-4-6-18(25)23-20(16)26/h3,5,12-13,16,19,22H,4,6-11H2,1-2H3,(H,23,25,26).
What are the key properties of 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 393.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 176706048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).