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

C20H31ClFN3O3 — CID 147539830

IUPAC(3R)-1-(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@H](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/t12?,13?,15?,16?,18-,19?/m1/s1
InChIKeyXLXXSSQTLZKFFQ-VORIMKGTSA-N
MW415.94 g/mol
LogP1.76
Rot. Bonds4

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

(3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 147539830) has the molecular formula C20H31ClFN3O3 and a molecular weight of 415.94 g/mol. Its IUPAC name is (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID147539830
Molecular FormulaC20H31ClFN3O3
Molecular Weight415.94 g/mol
Exact Mass415.20
IUPAC Name(3R)-1-(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@H](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/t12?,13?,15?,16?,18-,19?/m1/s1
InChIKeyXLXXSSQTLZKFFQ-VORIMKGTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 147539830) is (3R)-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 (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3R)-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@H](C2COC2)C1=O.
What is the InChIKey of (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is XLXXSSQTLZKFFQ-VORIMKGTSA-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/t12?,13?,15?,16?,18-,19?/m1/s1.
What are the key properties of (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
(3R)-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 (3R)-1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 147539830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).