methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate

C24H27ClN2O3 — CID 10764931

IUPACmethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate
SMILESCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H27ClN2O3/c1-30-22(28)23(18-26,19-6-3-2-4-7-19)12-5-15-27-16-13-24(29,14-17-27)20-8-10-21(25)11-9-20/h2-4,6-11,29H,5,12-17H2,1H3
InChIKeyZPCLXACRKOAOMM-UHFFFAOYSA-N
MW426.94 g/mol
LogP4.04
Rot. Bonds7

About methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate

methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate (PubChem CID 10764931) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate
PubChem CID10764931
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Namemethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate
SMILESCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H27ClN2O3/c1-30-22(28)23(18-26,19-6-3-2-4-7-19)12-5-15-27-16-13-24(29,14-17-27)20-8-10-21(25)11-9-20/h2-4,6-11,29H,5,12-17H2,1H3
InChIKeyZPCLXACRKOAOMM-UHFFFAOYSA-N
XLogP4.04
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
The IUPAC name of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate (CID 10764931) is methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate.
What is the SMILES notation for methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
The canonical SMILES for methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate is COC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
The InChIKey is ZPCLXACRKOAOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-30-22(28)23(18-26,19-6-3-2-4-7-19)12-5-15-27-16-13-24(29,14-17-27)20-8-10-21(25)11-9-20/h2-4,6-11,29H,5,12-17H2,1H3.
What are the key properties of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate has a molecular weight of 426.94 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate is sourced from PubChem (CID 10764931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).