(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde

C26H27Cl2NO2 — CID 154430540

About (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde

(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde (PubChem CID 154430540) has the molecular formula C26H27Cl2NO2 and a molecular weight of 456.41 g/mol. Its IUPAC name is (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde.

Molecular Properties

• Compound Name: (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
• PubChem CID: 154430540
• Molecular Formula: C26H27Cl2NO2
• Molecular Weight: 456.41 g/mol
• Exact Mass: 455.14
• IUPAC Name: (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
• SMILES: C=CCC1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](C=O)C2CC2)C1=O
• InChI: InChI=1S/C26H27Cl2NO2/c1-3-13-26(2)15-22(19-5-4-6-21(28)14-19)24(18-9-11-20(27)12-10-18)29(25(26)31)23(16-30)17-7-8-17/h3-6,9-12,14,16-17,22-24H,1,7-8,13,15H2,2H3/t22?,23-,24-,26?/m1/s1
• InChIKey: GGFIFKULVJMRCW-XHGWCDTISA-N
• XLogP: 6.61
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde?

The IUPAC name of (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde (CID 154430540) is (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde.

What is the SMILES notation for (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde?

The canonical SMILES for (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde is C=CCC1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](C=O)C2CC2)C1=O.

What is the InChIKey of (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde?

The InChIKey is GGFIFKULVJMRCW-XHGWCDTISA-N. The full InChI is InChI=1S/C26H27Cl2NO2/c1-3-13-26(2)15-22(19-5-4-6-21(28)14-19)24(18-9-11-20(27)12-10-18)29(25(26)31)23(16-30)17-7-8-17/h3-6,9-12,14,16-17,22-24H,1,7-8,13,15H2,2H3/t22?,23-,24-,26?/m1/s1.

What are the key properties of (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde?

(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde has a molecular weight of 456.41 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde is sourced from PubChem (CID 154430540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).