1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

C20H30ClF2N3O3 — CID 153473388

IUPAC1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC1CC(CN2C(=O)CN(C3NCC(Cl)CC3F)C(=O)C2C2COC2)CCC1F
InChIInChI=1S/C20H30ClF2N3O3/c1-11-4-12(2-3-15(11)22)7-25-17(27)8-26(19-16(23)5-14(21)6-24-19)20(28)18(25)13-9-29-10-13/h11-16,18-19,24H,2-10H2,1H3
InChIKeyRIRLBNKXUJRGPL-UHFFFAOYSA-N
MW433.93 g/mol
LogP1.71
Rot. Bonds4

About 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473388) has the molecular formula C20H30ClF2N3O3 and a molecular weight of 433.93 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID153473388
Molecular FormulaC20H30ClF2N3O3
Molecular Weight433.93 g/mol
Exact Mass433.19
IUPAC Name1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC1CC(CN2C(=O)CN(C3NCC(Cl)CC3F)C(=O)C2C2COC2)CCC1F
InChIInChI=1S/C20H30ClF2N3O3/c1-11-4-12(2-3-15(11)22)7-25-17(27)8-26(19-16(23)5-14(21)6-24-19)20(28)18(25)13-9-29-10-13/h11-16,18-19,24H,2-10H2,1H3
InChIKeyRIRLBNKXUJRGPL-UHFFFAOYSA-N
XLogP1.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473196
4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473372
(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
3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione
CID 153473399
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 153473321
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
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
3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
CID 153473247
2-cyclopentyl-5-methyl-3-[(3-methylcyclopentyl)methyl]imidazolidin-4-one
CID 107416109

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473388) is 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is CC1CC(CN2C(=O)CN(C3NCC(Cl)CC3F)C(=O)C2C2COC2)CCC1F.
What is the InChIKey of 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is RIRLBNKXUJRGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClF2N3O3/c1-11-4-12(2-3-15(11)22)7-25-17(27)8-26(19-16(23)5-14(21)6-24-19)20(28)18(25)13-9-29-10-13/h11-16,18-19,24H,2-10H2,1H3.
What are the key properties of 1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 433.93 g/mol, XLogP of 1.71, 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-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).