2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde

C26H24Cl2N2O2 — CID 88546790

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde (PubChem CID 88546790) has the molecular formula C26H24Cl2N2O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde
• PubChem CID: 88546790
• Molecular Formula: C26H24Cl2N2O2
• Molecular Weight: 467.40 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde
• SMILES: Cc1cccnc1N1C(=O)[C@@](C)(CC=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24Cl2N2O2/c1-17-5-4-13-29-24(17)30-23(18-8-10-20(27)11-9-18)22(19-6-3-7-21(28)15-19)16-26(2,12-14-31)25(30)32/h3-11,13-15,22-23H,12,16H2,1-2H3/t22-,23-,26+/m1/s1
• InChIKey: ACRZVORDPWYHJG-PLXFJCCSSA-N
• XLogP: 6.55
• TPSA: 50.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde (CID 88546790) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde is Cc1cccnc1N1C(=O)[C@@](C)(CC=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde?

The InChIKey is ACRZVORDPWYHJG-PLXFJCCSSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2/c1-17-5-4-13-29-24(17)30-23(18-8-10-20(27)11-9-18)22(19-6-3-7-21(28)15-19)16-26(2,12-14-31)25(30)32/h3-11,13-15,22-23H,12,16H2,1-2H3/t22-,23-,26+/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde has a molecular weight of 467.40 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde is sourced from PubChem (CID 88546790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).