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

C20H24Cl2FN3O3 — CID 146492976

IUPAC(3S)-4-[(4-chloro-3-fluorophenyl)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/C20H24Cl2FN3O3/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/h2-3,5,11,13-14,18-19,24H,4,6-10H2,1H3/t11?,14?,18-,19?/m0/s1
InChIKeyICBGXXLLQFTUSD-MEQLBYKQSA-N
MW444.33 g/mol
LogP2.23
Rot. Bonds4

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

(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146492976) has the molecular formula C20H24Cl2FN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146492976
Molecular FormulaC20H24Cl2FN3O3
Molecular Weight444.33 g/mol
Exact Mass443.12
IUPAC Name(3S)-4-[(4-chloro-3-fluorophenyl)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/C20H24Cl2FN3O3/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/h2-3,5,11,13-14,18-19,24H,4,6-10H2,1H3/t11?,14?,18-,19?/m0/s1
InChIKeyICBGXXLLQFTUSD-MEQLBYKQSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.23
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 (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146492976) is (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chloro-3-fluorophenyl)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 (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is ICBGXXLLQFTUSD-MEQLBYKQSA-N. The full InChI is InChI=1S/C20H24Cl2FN3O3/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/h2-3,5,11,13-14,18-19,24H,4,6-10H2,1H3/t11?,14?,18-,19?/m0/s1.
What are the key properties of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 444.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146492976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).