(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione

C20H33Cl2N3O2 — CID 153473321

IUPAC(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
SMILESCC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)CC2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C20H33Cl2N3O2/c1-12(2)18-20(27)25(19-13(3)8-16(22)9-23-19)11-17(26)24(18)10-14-4-6-15(21)7-5-14/h12-16,18-19,23H,4-11H2,1-3H3/t13?,14?,15?,16?,18-,19?/m0/s1
InChIKeyPNUNPVGOLYAXAC-CAWLCXJGSA-N
MW418.41 g/mol
LogP3.04
Rot. Bonds4

About (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione

(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 153473321) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
PubChem CID153473321
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Name(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
SMILESCC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)CC2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C20H33Cl2N3O2/c1-12(2)18-20(27)25(19-13(3)8-16(22)9-23-19)11-17(26)24(18)10-14-4-6-15(21)7-5-14/h12-16,18-19,23H,4-11H2,1-3H3/t13?,14?,15?,16?,18-,19?/m0/s1
InChIKeyPNUNPVGOLYAXAC-CAWLCXJGSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-(4-chlorocyclohexyl)ethyl]-7-(5-chloro-3-fluoropiperidin-2-yl)-4,7-diazaspiro[2.5]octane-5,8-dione
CID 148124954
5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 153473183
4-[(4-Chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473217
(3R)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473220
(3S)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473273
6-[(4-Chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-9-propan-2-yl-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 153473277
5-[(4-Chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 153473300
4-[(4-Chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione
CID 153473314
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 153473323
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473331
4-[(4-Chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione
CID 153473352
(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473360

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione (CID 153473321) is (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione is CC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)CC2)[C@@H](C(C)C)C1=O.
What is the InChIKey of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is PNUNPVGOLYAXAC-CAWLCXJGSA-N. The full InChI is InChI=1S/C20H33Cl2N3O2/c1-12(2)18-20(27)25(19-13(3)8-16(22)9-23-19)11-17(26)24(18)10-14-4-6-15(21)7-5-14/h12-16,18-19,23H,4-11H2,1-3H3/t13?,14?,15?,16?,18-,19?/m0/s1.
What are the key properties of (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione?
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 418.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 153473321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).