(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C42H43F2NO4 — CID 157039617

IUPAC(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFc1cccc(F)c1CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C42H43F2NO4/c43-37-22-13-23-38(44)36(37)24-25-45-26-40(47-28-33-16-7-2-8-17-33)42(49-30-35-20-11-4-12-21-35)41(48-29-34-18-9-3-10-19-34)39(45)31-46-27-32-14-5-1-6-15-32/h1-23,39-42H,24-31H2/t39-,40+,41-,42-/m1/s1
InChIKeyKETVPNCKZHOSPL-SZRGUQLDSA-N
MW663.81 g/mol
LogP8.16
Rot. Bonds16

About (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 157039617) has the molecular formula C42H43F2NO4 and a molecular weight of 663.81 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID157039617
Molecular FormulaC42H43F2NO4
Molecular Weight663.81 g/mol
Exact Mass663.32
IUPAC Name(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFc1cccc(F)c1CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C42H43F2NO4/c43-37-22-13-23-38(44)36(37)24-25-45-26-40(47-28-33-16-7-2-8-17-33)42(49-30-35-20-11-4-12-21-35)41(48-29-34-18-9-3-10-19-34)39(45)31-46-27-32-14-5-1-6-15-32/h1-23,39-42H,24-31H2/t39-,40+,41-,42-/m1/s1
InChIKeyKETVPNCKZHOSPL-SZRGUQLDSA-N
XLogP8.16
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.81
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 157039617) is (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is Fc1cccc(F)c1CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is KETVPNCKZHOSPL-SZRGUQLDSA-N. The full InChI is InChI=1S/C42H43F2NO4/c43-37-22-13-23-38(44)36(37)24-25-45-26-40(47-28-33-16-7-2-8-17-33)42(49-30-35-20-11-4-12-21-35)41(48-29-34-18-9-3-10-19-34)39(45)31-46-27-32-14-5-1-6-15-32/h1-23,39-42H,24-31H2/t39-,40+,41-,42-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 663.81 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 157039617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).