(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol

C26H29Cl2N3O3 — CID 123217103

About (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol

(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol (PubChem CID 123217103) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol
• PubChem CID: 123217103
• Molecular Formula: C26H29Cl2N3O3
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.16
• IUPAC Name: (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol
• SMILES: COc1ccc([C@](C)(O)CN2CCN(c3ccc(CO)cc3Cl)[C@@H](c3ccc(Cl)cc3)C2)cn1
• InChI: InChI=1S/C26H29Cl2N3O3/c1-26(33,20-6-10-25(34-2)29-14-20)17-30-11-12-31(23-9-3-18(16-32)13-22(23)28)24(15-30)19-4-7-21(27)8-5-19/h3-10,13-14,24,32-33H,11-12,15-17H2,1-2H3/t24-,26-/m1/s1
• InChIKey: DUYSOMBGLQTLKU-AOYPEHQESA-N
• XLogP: 4.66
• TPSA: 69.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol?

The IUPAC name of (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol (CID 123217103) is (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol.

What is the SMILES notation for (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol?

The canonical SMILES for (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol is COc1ccc([C@](C)(O)CN2CCN(c3ccc(CO)cc3Cl)[C@@H](c3ccc(Cl)cc3)C2)cn1.

What is the InChIKey of (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol?

The InChIKey is DUYSOMBGLQTLKU-AOYPEHQESA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c1-26(33,20-6-10-25(34-2)29-14-20)17-30-11-12-31(23-9-3-18(16-32)13-22(23)28)24(15-30)19-4-7-21(27)8-5-19/h3-10,13-14,24,32-33H,11-12,15-17H2,1-2H3/t24-,26-/m1/s1.

What are the key properties of (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol?

(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol has a molecular weight of 502.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol is sourced from PubChem (CID 123217103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).