(4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

C28H38N2O3 — CID 69371203

IUPAC(4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(CCC1CCNCC1)c1ccccn1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H38N2O3/c31-27(28(32,24-9-3-1-4-10-24)25-11-5-2-6-12-25)33-21-23(26-13-7-8-18-30-26)15-14-22-16-19-29-20-17-22/h1,3-4,7-10,13,18,22-23,25,29,32H,2,5-6,11-12,14-17,19-21H2
InChIKeyVZWTZOUPMKPCFX-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.96
Rot. Bonds9

About (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

(4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69371203) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69371203
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(CCC1CCNCC1)c1ccccn1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H38N2O3/c31-27(28(32,24-9-3-1-4-10-24)25-11-5-2-6-12-25)33-21-23(26-13-7-8-18-30-26)15-14-22-16-19-29-20-17-22/h1,3-4,7-10,13,18,22-23,25,29,32H,2,5-6,11-12,14-17,19-21H2
InChIKeyVZWTZOUPMKPCFX-UHFFFAOYSA-N
XLogP4.96
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69371203) is (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OCC(CCC1CCNCC1)c1ccccn1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is VZWTZOUPMKPCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c31-27(28(32,24-9-3-1-4-10-24)25-11-5-2-6-12-25)33-21-23(26-13-7-8-18-30-26)15-14-22-16-19-29-20-17-22/h1,3-4,7-10,13,18,22-23,25,29,32H,2,5-6,11-12,14-17,19-21H2.
What are the key properties of (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
(4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 450.62 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-4-yl-2-pyridin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69371203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).