[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol

C35H37F2NO4 — CID 155286656

IUPAC[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccc(F)c(F)c1
InChIInChI=1S/C35H37F2NO4/c36-30-17-16-26(20-31(30)37)18-19-38-21-33(40-23-27-10-4-1-5-11-27)35(42-25-29-14-8-3-9-15-29)34(32(38)22-39)41-24-28-12-6-2-7-13-28/h1-17,20,32-35,39H,18-19,21-25H2/t32-,33+,34-,35-/m1/s1
InChIKeyOHHTYIQFLAYAIM-AOJHZZQJSA-N
MW573.68 g/mol
LogP5.94
Rot. Bonds13

About [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol

[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol (PubChem CID 155286656) has the molecular formula C35H37F2NO4 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
PubChem CID155286656
Molecular FormulaC35H37F2NO4
Molecular Weight573.68 g/mol
Exact Mass573.27
IUPAC Name[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccc(F)c(F)c1
InChIInChI=1S/C35H37F2NO4/c36-30-17-16-26(20-31(30)37)18-19-38-21-33(40-23-27-10-4-1-5-11-27)35(42-25-29-14-8-3-9-15-29)34(32(38)22-39)41-24-28-12-6-2-7-13-28/h1-17,20,32-35,39H,18-19,21-25H2/t32-,33+,34-,35-/m1/s1
InChIKeyOHHTYIQFLAYAIM-AOJHZZQJSA-N
XLogP5.94
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol (CID 155286656) is [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol is OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccc(F)c(F)c1.
What is the InChIKey of [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The InChIKey is OHHTYIQFLAYAIM-AOJHZZQJSA-N. The full InChI is InChI=1S/C35H37F2NO4/c36-30-17-16-26(20-31(30)37)18-19-38-21-33(40-23-27-10-4-1-5-11-27)35(42-25-29-14-8-3-9-15-29)34(32(38)22-39)41-24-28-12-6-2-7-13-28/h1-17,20,32-35,39H,18-19,21-25H2/t32-,33+,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol has a molecular weight of 573.68 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol is sourced from PubChem (CID 155286656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).