1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

C20H31ClFN3O3 — CID 153473196

IUPAC1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(F)CC2)C(C2COC2)C1=O
InChIInChI=1S/C20H31ClFN3O3/c1-12-6-15(21)7-23-19(12)25-9-17(26)24(8-13-2-4-16(22)5-3-13)18(20(25)27)14-10-28-11-14/h12-16,18-19,23H,2-11H2,1H3
InChIKeyXLXXSSQTLZKFFQ-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.76
Rot. Bonds4

About 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473196) has the molecular formula C20H31ClFN3O3 and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID153473196
Molecular FormulaC20H31ClFN3O3
Molecular Weight415.94 g/mol
Exact Mass415.20
IUPAC Name1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(F)CC2)C(C2COC2)C1=O
InChIInChI=1S/C20H31ClFN3O3/c1-12-6-15(21)7-23-19(12)25-9-17(26)24(8-13-2-4-16(22)5-3-13)18(20(25)27)14-10-28-11-14/h12-16,18-19,23H,2-11H2,1H3
InChIKeyXLXXSSQTLZKFFQ-UHFFFAOYSA-N
XLogP1.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473360
1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473388
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473188
4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473163
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 153473321
4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473372
3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione
CID 153473399
3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile
CID 153473203
(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146493189
3-cyclohexyl-1-(cyclopropylmethyl)-6-ethylpiperazine-2,5-dione
CID 64887557
3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
CID 153473247
8-(5-chloro-3-fluoropiperidin-2-yl)-5-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxa-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 146492930

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473196) is 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is CC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(F)CC2)C(C2COC2)C1=O.
What is the InChIKey of 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is XLXXSSQTLZKFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClFN3O3/c1-12-6-15(21)7-23-19(12)25-9-17(26)24(8-13-2-4-16(22)5-3-13)18(20(25)27)14-10-28-11-14/h12-16,18-19,23H,2-11H2,1H3.
What are the key properties of 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 415.94 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).