[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone

C26H28ClN3O2 — CID 155756103

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC(O)C4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H28ClN3O2/c1-26(2,3)24-13-17(8-9-29-24)19-11-20(15-28-14-19)22-7-6-18(12-23(22)27)25(32)30-10-4-5-21(31)16-30/h6-9,11-15,21,31H,4-5,10,16H2,1-3H3
InChIKeyKTVXKMVVYLBVPS-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.36
Rot. Bonds3

About [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 155756103) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID155756103
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC(O)C4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H28ClN3O2/c1-26(2,3)24-13-17(8-9-29-24)19-11-20(15-28-14-19)22-7-6-18(12-23(22)27)25(32)30-10-4-5-21(31)16-30/h6-9,11-15,21,31H,4-5,10,16H2,1-3H3
InChIKeyKTVXKMVVYLBVPS-UHFFFAOYSA-N
XLogP5.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 155756103) is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC(O)C4)cc3Cl)c2)ccn1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is KTVXKMVVYLBVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-26(2,3)24-13-17(8-9-29-24)19-11-20(15-28-14-19)22-7-6-18(12-23(22)27)25(32)30-10-4-5-21(31)16-30/h6-9,11-15,21,31H,4-5,10,16H2,1-3H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 449.98 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 155756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).