3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione

C22H33Cl2FN4O3 — CID 153473399

IUPAC3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione
SMILESCC(=O)N1CC(CC2C(=O)N(C3NCC(Cl)CC3F)CC(=O)N2CC2CCC(Cl)CC2)C1
InChIInChI=1S/C22H33Cl2FN4O3/c1-13(30)27-9-15(10-27)6-19-22(32)29(21-18(25)7-17(24)8-26-21)12-20(31)28(19)11-14-2-4-16(23)5-3-14/h14-19,21,26H,2-12H2,1H3
InChIKeyKMFASKORIOLRRX-UHFFFAOYSA-N
MW491.44 g/mol
LogP1.96
Rot. Bonds5

About 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione

3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione (PubChem CID 153473399) has the molecular formula C22H33Cl2FN4O3 and a molecular weight of 491.44 g/mol. Its IUPAC name is 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione
PubChem CID153473399
Molecular FormulaC22H33Cl2FN4O3
Molecular Weight491.44 g/mol
Exact Mass490.19
IUPAC Name3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione
SMILESCC(=O)N1CC(CC2C(=O)N(C3NCC(Cl)CC3F)CC(=O)N2CC2CCC(Cl)CC2)C1
InChIInChI=1S/C22H33Cl2FN4O3/c1-13(30)27-9-15(10-27)6-19-22(32)29(21-18(25)7-17(24)8-26-21)12-20(31)28(19)11-14-2-4-16(23)5-3-14/h14-19,21,26H,2-12H2,1H3
InChIKeyKMFASKORIOLRRX-UHFFFAOYSA-N
XLogP1.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 51.96
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

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
1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473196
(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]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione
CID 167560982
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-cyclohexyl-1-(cyclopropylmethyl)-6-ethylpiperazine-2,5-dione
CID 64887557
1-[3-(fluoromethyl)azetidin-1-yl]ethanone
CID 121188787
3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile
CID 153473203
N-(1-acetyl-5-ethylpiperidin-3-yl)acetamide
CID 112541798

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione?
The IUPAC name of 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione (CID 153473399) is 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione?
The canonical SMILES for 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione is CC(=O)N1CC(CC2C(=O)N(C3NCC(Cl)CC3F)CC(=O)N2CC2CCC(Cl)CC2)C1.
What is the InChIKey of 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione?
The InChIKey is KMFASKORIOLRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2FN4O3/c1-13(30)27-9-15(10-27)6-19-22(32)29(21-18(25)7-17(24)8-26-21)12-20(31)28(19)11-14-2-4-16(23)5-3-14/h14-19,21,26H,2-12H2,1H3.
What are the key properties of 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione?
3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione has a molecular weight of 491.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).