(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one

C21H21Cl2NO2 — CID 139085589

IUPAC(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
SMILESCC[C@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)C(Cl)Cl)[C@@H]1c1ccccc1
InChIInChI=1S/C21H21Cl2NO2/c1-2-16-18(25)13-17(14-9-5-3-6-10-14)24(21(26)20(22)23)19(16)15-11-7-4-8-12-15/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+,19+/m0/s1
InChIKeyOJJVBECEMMPQFP-YQVWRLOYSA-N
MW390.31 g/mol
LogP5.10
Rot. Bonds4

About (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one

(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one (PubChem CID 139085589) has the molecular formula C21H21Cl2NO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one.

Molecular Properties

Compound Name(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
PubChem CID139085589
Molecular FormulaC21H21Cl2NO2
Molecular Weight390.31 g/mol
Exact Mass389.09
IUPAC Name(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
SMILESCC[C@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)C(Cl)Cl)[C@@H]1c1ccccc1
InChIInChI=1S/C21H21Cl2NO2/c1-2-16-18(25)13-17(14-9-5-3-6-10-14)24(21(26)20(22)23)19(16)15-11-7-4-8-12-15/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+,19+/m0/s1
InChIKeyOJJVBECEMMPQFP-YQVWRLOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one?
The IUPAC name of (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one (CID 139085589) is (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one.
What is the SMILES notation for (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one?
The canonical SMILES for (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one is CC[C@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)C(Cl)Cl)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one?
The InChIKey is OJJVBECEMMPQFP-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO2/c1-2-16-18(25)13-17(14-9-5-3-6-10-14)24(21(26)20(22)23)19(16)15-11-7-4-8-12-15/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one?
(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one has a molecular weight of 390.31 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one is sourced from PubChem (CID 139085589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).