(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid

C28H27Cl2NO5 — CID 175120064

About (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid (PubChem CID 175120064) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
• PubChem CID: 175120064
• Molecular Formula: C28H27Cl2NO5
• Molecular Weight: 528.43 g/mol
• Exact Mass: 527.13
• IUPAC Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
• SMILES: COc1ccc(CN2C(=O)C(C)(C(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C28H27Cl2NO5/c1-28(27(33)34)15-23(18-5-4-6-21(30)13-18)25(17-7-10-20(29)11-8-17)31(26(28)32)16-19-9-12-22(35-2)14-24(19)36-3/h4-14,23,25H,15-16H2,1-3H3,(H,33,34)/t23-,25-,28?/m1/s1
• InChIKey: UXNAGVCZZJJJGD-QHPSHKFUSA-N
• XLogP: 6.36
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?

The IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid (CID 175120064) is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid.

What is the SMILES notation for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?

The canonical SMILES for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid is COc1ccc(CN2C(=O)C(C)(C(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)c(OC)c1.

What is the InChIKey of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?

The InChIKey is UXNAGVCZZJJJGD-QHPSHKFUSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c1-28(27(33)34)15-23(18-5-4-6-21(30)13-18)25(17-7-10-20(29)11-8-17)31(26(28)32)16-19-9-12-22(35-2)14-24(19)36-3/h4-14,23,25H,15-16H2,1-3H3,(H,33,34)/t23-,25-,28?/m1/s1.

What are the key properties of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid?

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid has a molecular weight of 528.43 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 175120064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).