acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine

C52H67Cl2N3O2 — CID 160768088

IUPACacetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine
SMILESCC#N.Clc1ccc(C2(C3CO3)CCC2)cc1.O[C@@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.c1ccc(CC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C25H32ClNO.C13H19N.C12H13ClO.C2H3N/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-10-4-2-9(3-5-10)12(6-1-7-12)11-8-14-11;1-2-3/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11H,1,6-8H2;1H3/t21-,24-;13-;;/m00../s1
InChIKeyRYYHLXKRSPTXOK-BCVLQORHSA-N
MW837.03 g/mol
LogP11.78
Rot. Bonds12

About acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine

acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine (PubChem CID 160768088) has the molecular formula C52H67Cl2N3O2 and a molecular weight of 837.03 g/mol. Its IUPAC name is acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine.

Molecular Properties

Compound Nameacetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine
PubChem CID160768088
Molecular FormulaC52H67Cl2N3O2
Molecular Weight837.03 g/mol
Exact Mass835.46
IUPAC Nameacetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine
SMILESCC#N.Clc1ccc(C2(C3CO3)CCC2)cc1.O[C@@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.c1ccc(CC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C25H32ClNO.C13H19N.C12H13ClO.C2H3N/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-10-4-2-9(3-5-10)12(6-1-7-12)11-8-14-11;1-2-3/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11H,1,6-8H2;1H3/t21-,24-;13-;;/m00../s1
InChIKeyRYYHLXKRSPTXOK-BCVLQORHSA-N
XLogP11.78
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine?
The IUPAC name of acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine (CID 160768088) is acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine.
What is the SMILES notation for acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine?
The canonical SMILES for acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine is CC#N.Clc1ccc(C2(C3CO3)CCC2)cc1.O[C@@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.c1ccc(CC[C@@H]2CCCNC2)cc1.
What is the InChIKey of acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine?
The InChIKey is RYYHLXKRSPTXOK-BCVLQORHSA-N. The full InChI is InChI=1S/C25H32ClNO.C13H19N.C12H13ClO.C2H3N/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-10-4-2-9(3-5-10)12(6-1-7-12)11-8-14-11;1-2-3/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11H,1,6-8H2;1H3/t21-,24-;13-;;/m00../s1.
What are the key properties of acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine?
acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine has a molecular weight of 837.03 g/mol, XLogP of 11.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine is sourced from PubChem (CID 160768088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).