2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

C33H38Cl2N2O5 — CID 124988417

About 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 124988417) has the molecular formula C33H38Cl2N2O5 and a molecular weight of 613.58 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 124988417
• Molecular Formula: C33H38Cl2N2O5
• Molecular Weight: 613.58 g/mol
• Exact Mass: 612.22
• IUPAC Name: 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)cc(C)c1Cl
• InChI: InChI=1S/C33H38Cl2N2O5/c1-23-16-29(17-24(2)32(23)35)40-22-33(19-31(39)37-12-10-27(38)11-13-37)21-36(14-15-41-33)20-25-6-3-4-9-30(25)42-28-8-5-7-26(34)18-28/h3-9,16-18,27,38H,10-15,19-22H2,1-2H3/t33-/m0/s1
• InChIKey: OMSNZZOIQWUIBI-XIFFEERXSA-N
• XLogP: 6.43
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 124988417) is 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3ccccc3Oc3cccc(Cl)c3)CCO2)cc(C)c1Cl.

What is the InChIKey of 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is OMSNZZOIQWUIBI-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38Cl2N2O5/c1-23-16-29(17-24(2)32(23)35)40-22-33(19-31(39)37-12-10-27(38)11-13-37)21-36(14-15-41-33)20-25-6-3-4-9-30(25)42-28-8-5-7-26(34)18-28/h3-9,16-18,27,38H,10-15,19-22H2,1-2H3/t33-/m0/s1.

What are the key properties of 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 613.58 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 124988417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).