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

C20H30Cl2FN3O3 — CID 153473360

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

(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473360) has the molecular formula C20H30Cl2FN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
• PubChem CID: 153473360
• Molecular Formula: C20H30Cl2FN3O3
• Molecular Weight: 450.38 g/mol
• Exact Mass: 449.16
• IUPAC Name: (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
• SMILES: CC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)C(F)C2)[C@H](C2COC2)C1=O
• InChI: InChI=1S/C20H30Cl2FN3O3/c1-11-4-14(21)6-24-19(11)26-8-17(27)25(18(20(26)28)13-9-29-10-13)7-12-2-3-15(22)16(23)5-12/h11-16,18-19,24H,2-10H2,1H3/t11?,12?,14?,15?,16?,18-,19?/m1/s1
• InChIKey: XEPINHVAZOKAJP-OGYAKOOKSA-N
• XLogP: 1.98
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

The IUPAC name of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473360) is (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

What is the SMILES notation for (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

The canonical SMILES for (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is CC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)C(F)C2)[C@H](C2COC2)C1=O.

What is the InChIKey of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

The InChIKey is XEPINHVAZOKAJP-OGYAKOOKSA-N. The full InChI is InChI=1S/C20H30Cl2FN3O3/c1-11-4-14(21)6-24-19(11)26-8-17(27)25(18(20(26)28)13-9-29-10-13)7-12-2-3-15(22)16(23)5-12/h11-16,18-19,24H,2-10H2,1H3/t11?,12?,14?,15?,16?,18-,19?/m1/s1.

What are the key properties of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 450.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).