(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C42H44FNO4 — CID 155721103

IUPAC(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFc1ccccc1CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C42H44FNO4/c43-38-24-14-13-23-37(38)25-26-44-27-40(46-29-34-17-7-2-8-18-34)42(48-31-36-21-11-4-12-22-36)41(47-30-35-19-9-3-10-20-35)39(44)32-45-28-33-15-5-1-6-16-33/h1-24,39-42H,25-32H2/t39-,40-,41+,42+/m0/s1
InChIKeyMQEQOFSAXDEAML-ATUXXYJQSA-N
MW645.82 g/mol
LogP8.03
Rot. Bonds16

About (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 155721103) has the molecular formula C42H44FNO4 and a molecular weight of 645.82 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID155721103
Molecular FormulaC42H44FNO4
Molecular Weight645.82 g/mol
Exact Mass645.33
IUPAC Name(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFc1ccccc1CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C42H44FNO4/c43-38-24-14-13-23-37(38)25-26-44-27-40(46-29-34-17-7-2-8-18-34)42(48-31-36-21-11-4-12-22-36)41(47-30-35-19-9-3-10-20-35)39(44)32-45-28-33-15-5-1-6-16-33/h1-24,39-42H,25-32H2/t39-,40-,41+,42+/m0/s1
InChIKeyMQEQOFSAXDEAML-ATUXXYJQSA-N
XLogP8.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 155721103) is (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is Fc1ccccc1CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is MQEQOFSAXDEAML-ATUXXYJQSA-N. The full InChI is InChI=1S/C42H44FNO4/c43-38-24-14-13-23-37(38)25-26-44-27-40(46-29-34-17-7-2-8-18-34)42(48-31-36-21-11-4-12-22-36)41(47-30-35-19-9-3-10-20-35)39(44)32-45-28-33-15-5-1-6-16-33/h1-24,39-42H,25-32H2/t39-,40-,41+,42+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 645.82 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 155721103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).