[4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone

C₂₆H₂₇ClFN₃O₂ — CID 139365443

About [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139365443) has the molecular formula C₂₆H₂₇ClFN₃O₂ and a molecular weight of 467.97 g/mol. Its IUPAC name is [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 139365443
• Molecular Formula: C₂₆H₂₇ClFN₃O₂
• Molecular Weight: 467.97 g/mol
• Exact Mass: 467.18
• IUPAC Name: [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: CC(C)(C)c1cc(-c2cc(F)nc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
• InChI: InChI=1S/C26H27ClFN3O2/c1-26(2,3)23-14-16(6-9-29-23)18-13-22(30-24(28)15-18)20-5-4-17(12-21(20)27)25(33)31-10-7-19(32)8-11-31/h4-6,9,12-15,19,32H,7-8,10-11H2,1-3H3
• InChIKey: AFEURFHWZJSPNY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.97
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139365443) is [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone is CC(C)(C)c1cc(-c2cc(F)nc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.

What is the InChIKey of [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is AFEURFHWZJSPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-26(2,3)23-14-16(6-9-29-23)18-13-22(30-24(28)15-18)20-5-4-17(12-21(20)27)25(33)31-10-7-19(32)8-11-31/h4-6,9,12-15,19,32H,7-8,10-11H2,1-3H3.

What are the key properties of [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?

[4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 467.97 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139365443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139365443 — identifiers, structure, computed properties (public domain)

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