[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone

C26H27Cl2N3O3 — CID 92771126

About [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone

[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone (PubChem CID 92771126) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
• PubChem CID: 92771126
• Molecular Formula: C26H27Cl2N3O3
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.14
• IUPAC Name: [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
• SMILES: COc1cccc(CO[C@@H](CN2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H27Cl2N3O3/c1-33-22-5-2-4-19(16-22)18-34-24(20-7-9-21(27)10-8-20)17-30-12-14-31(15-13-30)26(32)23-6-3-11-29-25(23)28/h2-11,16,24H,12-15,17-18H2,1H3/t24-/m0/s1
• InChIKey: IOGLYNQIEFQZJY-DEOSSOPVSA-N
• XLogP: 5.11
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?

The IUPAC name of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone (CID 92771126) is [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone.

What is the SMILES notation for [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?

The canonical SMILES for [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone is COc1cccc(CO[C@@H](CN2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1.

What is the InChIKey of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?

The InChIKey is IOGLYNQIEFQZJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-33-22-5-2-4-19(16-22)18-34-24(20-7-9-21(27)10-8-20)17-30-12-14-31(15-13-30)26(32)23-6-3-11-29-25(23)28/h2-11,16,24H,12-15,17-18H2,1H3/t24-/m0/s1.

What are the key properties of [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?

[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone has a molecular weight of 500.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 92771126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).