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

C26H27ClFN3O2 — CID 139365443

IUPAC[4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cc(F)nc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=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
InChIKeyAFEURFHWZJSPNY-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.50
Rot. Bonds3

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 CID139365443
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name[4-[4-(2-tert-butyl-4-pyridinyl)-6-fluoro-2-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cc(F)nc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=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
InChIKeyAFEURFHWZJSPNY-UHFFFAOYSA-N
XLogP5.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).