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

C25H29ClN2O3 — CID 10717972

IUPACethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate
SMILESCCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H29ClN2O3/c1-2-31-23(29)24(19-27,20-7-4-3-5-8-20)13-6-16-28-17-14-25(30,15-18-28)21-9-11-22(26)12-10-21/h3-5,7-12,30H,2,6,13-18H2,1H3
InChIKeyFLCHLKRLUODAAE-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.43
Rot. Bonds8

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

ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate (PubChem CID 10717972) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate
PubChem CID10717972
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Nameethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate
SMILESCCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H29ClN2O3/c1-2-31-23(29)24(19-27,20-7-4-3-5-8-20)13-6-16-28-17-14-25(30,15-18-28)21-9-11-22(26)12-10-21/h3-5,7-12,30H,2,6,13-18H2,1H3
InChIKeyFLCHLKRLUODAAE-UHFFFAOYSA-N
XLogP4.43
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
The IUPAC name of ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate (CID 10717972) is ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate.
What is the SMILES notation for ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
The canonical SMILES for ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate is CCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
The InChIKey is FLCHLKRLUODAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-2-31-23(29)24(19-27,20-7-4-3-5-8-20)13-6-16-28-17-14-25(30,15-18-28)21-9-11-22(26)12-10-21/h3-5,7-12,30H,2,6,13-18H2,1H3.
What are the key properties of ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate?
ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate has a molecular weight of 440.97 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-cyano-2-phenylpentanoate is sourced from PubChem (CID 10717972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).