2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate

C26H28Cl2N3O3- — CID 163949750

About 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate

2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate (PubChem CID 163949750) has the molecular formula C26H28Cl2N3O3- and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate
• PubChem CID: 163949750
• Molecular Formula: C26H28Cl2N3O3-
• Molecular Weight: 501.43 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate
• SMILES: Cc1ccc([C@H](O)CN2CCN(c3ccc(OCC[O-])cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1
• InChI: InChI=1S/C26H28Cl2N3O3/c1-18-2-3-20(15-29-18)26(33)17-30-10-11-31(25(16-30)19-4-6-21(27)7-5-19)24-9-8-22(14-23(24)28)34-13-12-32/h2-9,14-15,25-26,33H,10-13,16-17H2,1H3/q-1/t25-,26+/m0/s1
• InChIKey: RYGWZXFFSAWOOI-IZZNHLLZSA-N
• XLogP: 4.03
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate?

The IUPAC name of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate (CID 163949750) is 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate.

What is the SMILES notation for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate?

The canonical SMILES for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate is Cc1ccc([C@H](O)CN2CCN(c3ccc(OCC[O-])cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.

What is the InChIKey of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate?

The InChIKey is RYGWZXFFSAWOOI-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H28Cl2N3O3/c1-18-2-3-20(15-29-18)26(33)17-30-10-11-31(25(16-30)19-4-6-21(27)7-5-19)24-9-8-22(14-23(24)28)34-13-12-32/h2-9,14-15,25-26,33H,10-13,16-17H2,1H3/q-1/t25-,26+/m0/s1.

What are the key properties of 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate?

2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate has a molecular weight of 501.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]piperazin-1-yl]phenoxy]ethanolate is sourced from PubChem (CID 163949750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).