4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde

C22H29FN4O4 — CID 172589741

IUPAC4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde
SMILESO=CN1CCC(OC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C22H29FN4O4/c23-18-13-15(24-19-2-4-21(29)25-22(19)30)1-3-20(18)27-11-7-17(8-12-27)31-16-5-9-26(14-28)10-6-16/h1,3,13-14,16-17,19,24H,2,4-12H2,(H,25,29,30)
InChIKeyWQCQDGVWULENPO-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.65
Rot. Bonds6

About 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde

4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde (PubChem CID 172589741) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde
PubChem CID172589741
Molecular FormulaC22H29FN4O4
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Name4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde
SMILESO=CN1CCC(OC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C22H29FN4O4/c23-18-13-15(24-19-2-4-21(29)25-22(19)30)1-3-20(18)27-11-7-17(8-12-27)31-16-5-9-26(14-28)10-6-16/h1,3,13-14,16-17,19,24H,2,4-12H2,(H,25,29,30)
InChIKeyWQCQDGVWULENPO-UHFFFAOYSA-N
XLogP1.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.65
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 176706048
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
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
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 178082091
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
3-[3-fluoro-4-[3-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
CID 170953248
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-(1-formylpiperidin-4-yl)-N-methylpiperidine-1-carboxamide
CID 166729573
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde?
The IUPAC name of 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde (CID 172589741) is 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde.
What is the SMILES notation for 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde?
The canonical SMILES for 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde is O=CN1CCC(OC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde?
The InChIKey is WQCQDGVWULENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4/c23-18-13-15(24-19-2-4-21(29)25-22(19)30)1-3-20(18)27-11-7-17(8-12-27)31-16-5-9-26(14-28)10-6-16/h1,3,13-14,16-17,19,24H,2,4-12H2,(H,25,29,30).
What are the key properties of 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde?
4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde has a molecular weight of 432.50 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde is sourced from PubChem (CID 172589741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).