(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

IUPAC(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)C(F)C2)[C@H](C2COC2)C1=O
InChIInChI=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
InChIKeyXEPINHVAZOKAJP-OGYAKOOKSA-N
MW450.38 g/mol
LogP1.98
Rot. Bonds4

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 CID153473360
Molecular FormulaC20H30Cl2FN3O3
Molecular Weight450.38 g/mol
Exact Mass449.16
IUPAC Name(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC1CC(Cl)CNC1N1CC(=O)N(CC2CCC(Cl)C(F)C2)[C@H](C2COC2)C1=O
InChIInChI=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
InChIKeyXEPINHVAZOKAJP-OGYAKOOKSA-N
XLogP1.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 51.98
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)-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).