2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide

C20H28Cl2N2O3 — CID 68847614

About 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide

2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide (PubChem CID 68847614) has the molecular formula C20H28Cl2N2O3 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
• PubChem CID: 68847614
• Molecular Formula: C20H28Cl2N2O3
• Molecular Weight: 415.36 g/mol
• Exact Mass: 414.15
• IUPAC Name: 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
• SMILES: CC(NC(=O)CCl)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C20H28Cl2N2O3/c1-13(14(2)23-17(25)11-21)18(26)24-10-9-20(27,19(3,4)12-24)15-5-7-16(22)8-6-15/h5-8,13-14,27H,9-12H2,1-4H3,(H,23,25)/t13-,14?,20+/m1/s1
• InChIKey: OERYNZYRDVOPJT-ADKFOTCNSA-N
• XLogP: 3.17
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide?

The IUPAC name of 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide (CID 68847614) is 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide is CC(NC(=O)CCl)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide?

The InChIKey is OERYNZYRDVOPJT-ADKFOTCNSA-N. The full InChI is InChI=1S/C20H28Cl2N2O3/c1-13(14(2)23-17(25)11-21)18(26)24-10-9-20(27,19(3,4)12-24)15-5-7-16(22)8-6-15/h5-8,13-14,27H,9-12H2,1-4H3,(H,23,25)/t13-,14?,20+/m1/s1.

What are the key properties of 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide?

2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide has a molecular weight of 415.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide is sourced from PubChem (CID 68847614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).