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

C20H30ClF2N3O4 — CID 153473372

IUPAC4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(CC3CCC(F)C(Cl)C3)C(C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H30ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-15(22)14(21)4-11/h11-16,18-19,24H,2-10H2,1H3
InChIKeyNHVXAICLFGXJQG-UHFFFAOYSA-N
MW449.93 g/mol
LogP1.09
Rot. Bonds5

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

4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473372) has the molecular formula C20H30ClF2N3O4 and a molecular weight of 449.93 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID153473372
Molecular FormulaC20H30ClF2N3O4
Molecular Weight449.93 g/mol
Exact Mass449.19
IUPAC Name4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(CC3CCC(F)C(Cl)C3)C(C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H30ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-15(22)14(21)4-11/h11-16,18-19,24H,2-10H2,1H3
InChIKeyNHVXAICLFGXJQG-UHFFFAOYSA-N
XLogP1.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473388
(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
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
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 153473321
N-[5-[(3-chloro-4-fluorocyclohexyl)oxymethyl]piperidin-2-yl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
CID 165157045
1-chloro-2-fluoro-4-methoxycyclohexane
CID 44558031
3-fluoro-5-methoxy-2-methylpiperidine
CID 164775489

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473372) is 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CNC(N2CC(=O)N(CC3CCC(F)C(Cl)C3)C(C3COC3)C2=O)C(F)C1.
What is the InChIKey of 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is NHVXAICLFGXJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-15(22)14(21)4-11/h11-16,18-19,24H,2-10H2,1H3.
What are the key properties of 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 449.93 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).