(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one

C25H23ClN2O4 — CID 127032680

About (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one

(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one (PubChem CID 127032680) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one.

Molecular Properties

• Compound Name: (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
• PubChem CID: 127032680
• Molecular Formula: C25H23ClN2O4
• Molecular Weight: 450.92 g/mol
• Exact Mass: 450.13
• IUPAC Name: (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
• SMILES: Cc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C25H23ClN2O4/c1-16-6-8-17(9-7-16)15-27-23(30)14-21(20-4-2-3-5-22(20)26)25(28(31)32)24(27)18-10-12-19(29)13-11-18/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24+,25-/m0/s1
• InChIKey: KZVJIMDAGRZNMJ-GPUOULLFSA-N
• XLogP: 5.26
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.92
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?

The IUPAC name of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one (CID 127032680) is (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one.

What is the SMILES notation for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?

The canonical SMILES for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one is Cc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1.

What is the InChIKey of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?

The InChIKey is KZVJIMDAGRZNMJ-GPUOULLFSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-16-6-8-17(9-7-16)15-27-23(30)14-21(20-4-2-3-5-22(20)26)25(28(31)32)24(27)18-10-12-19(29)13-11-18/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24+,25-/m0/s1.

What are the key properties of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?

(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one has a molecular weight of 450.92 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one is sourced from PubChem (CID 127032680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).