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

C20H31ClFN3O4 — CID 153473188

IUPAC(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(CC3CCC(Cl)CC3)[C@@H](C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H31ClFN3O4/c1-28-15-6-16(22)19(23-7-15)25-9-17(26)24(8-12-2-4-14(21)5-3-12)18(20(25)27)13-10-29-11-13/h12-16,18-19,23H,2-11H2,1H3/t12?,14?,15?,16?,18-,19?/m0/s1
InChIKeyOYWDNTGGOIQXCS-WNXITQJLSA-N
MW431.94 g/mol
LogP1.14
Rot. Bonds5

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

(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473188) has the molecular formula C20H31ClFN3O4 and a molecular weight of 431.94 g/mol. Its IUPAC name is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID153473188
Molecular FormulaC20H31ClFN3O4
Molecular Weight431.94 g/mol
Exact Mass431.20
IUPAC Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(CC3CCC(Cl)CC3)[C@@H](C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H31ClFN3O4/c1-28-15-6-16(22)19(23-7-15)25-9-17(26)24(8-12-2-4-14(21)5-3-12)18(20(25)27)13-10-29-11-13/h12-16,18-19,23H,2-11H2,1H3/t12?,14?,15?,16?,18-,19?/m0/s1
InChIKeyOYWDNTGGOIQXCS-WNXITQJLSA-N
XLogP1.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 51.14
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

4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473163
4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473372
1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473388
1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473196
(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473360
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
3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
CID 153473247
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 (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473188) is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CNC(N2CC(=O)N(CC3CCC(Cl)CC3)[C@@H](C3COC3)C2=O)C(F)C1.
What is the InChIKey of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is OYWDNTGGOIQXCS-WNXITQJLSA-N. The full InChI is InChI=1S/C20H31ClFN3O4/c1-28-15-6-16(22)19(23-7-15)25-9-17(26)24(8-12-2-4-14(21)5-3-12)18(20(25)27)13-10-29-11-13/h12-16,18-19,23H,2-11H2,1H3/t12?,14?,15?,16?,18-,19?/m0/s1.
What are the key properties of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 431.94 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).