2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde

C21H27FN2O3 — CID 175422737

IUPAC2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
SMILESCC(C)(C)C1CC(C=O)CCN1c1ccc(C2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C21H27FN2O3/c1-21(2,3)18-10-13(12-25)8-9-24(18)17-6-4-14(11-16(17)22)15-5-7-19(26)23-20(15)27/h4,6,11-13,15,18H,5,7-10H2,1-3H3,(H,23,26,27)
InChIKeyUKVLFAYBQVJANO-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.18
Rot. Bonds3

About 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde

2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde (PubChem CID 175422737) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
PubChem CID175422737
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
SMILESCC(C)(C)C1CC(C=O)CCN1c1ccc(C2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C21H27FN2O3/c1-21(2,3)18-10-13(12-25)8-9-24(18)17-6-4-14(11-16(17)22)15-5-7-19(26)23-20(15)27/h4,6,11-13,15,18H,5,7-10H2,1-3H3,(H,23,26,27)
InChIKeyUKVLFAYBQVJANO-UHFFFAOYSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[(ethenylamino)methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 178116403
3-[4-[4-[[(4-aminocyclohexyl)methylamino]methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463189
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-fluoro-2-pyridinyl]piperidine-4-carbaldehyde
CID 171774160
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
CID 177144627
[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 167463399
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
3-[3-fluoro-4-[4-[(2S)-2-(1-nitrosopiperidin-4-yl)propyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 167463458
3-[3-fluoro-4-(hydroxymethyl)phenyl]piperidine-2,6-dione
CID 167463182
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 170952357
3-[4-[2-(4-aminopiperidin-1-yl)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463156

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
The IUPAC name of 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde (CID 175422737) is 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde is CC(C)(C)C1CC(C=O)CCN1c1ccc(C2CCC(=O)NC2=O)cc1F.
What is the InChIKey of 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
The InChIKey is UKVLFAYBQVJANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-21(2,3)18-10-13(12-25)8-9-24(18)17-6-4-14(11-16(17)22)15-5-7-19(26)23-20(15)27/h4,6,11-13,15,18H,5,7-10H2,1-3H3,(H,23,26,27).
What are the key properties of 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde has a molecular weight of 374.46 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 175422737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).