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

C35H38FNO4 — CID 155721013

IUPAC[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccccc1F
InChIInChI=1S/C35H38FNO4/c36-31-19-11-10-18-30(31)20-21-37-22-33(39-24-27-12-4-1-5-13-27)35(41-26-29-16-8-3-9-17-29)34(32(37)23-38)40-25-28-14-6-2-7-15-28/h1-19,32-35,38H,20-26H2/t32-,33+,34-,35-/m1/s1
InChIKeyIIDWJKIQSNNQPK-AOJHZZQJSA-N
MW555.69 g/mol
LogP5.80
Rot. Bonds13

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

[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol (PubChem CID 155721013) has the molecular formula C35H38FNO4 and a molecular weight of 555.69 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
PubChem CID155721013
Molecular FormulaC35H38FNO4
Molecular Weight555.69 g/mol
Exact Mass555.28
IUPAC Name[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccccc1F
InChIInChI=1S/C35H38FNO4/c36-31-19-11-10-18-30(31)20-21-37-22-33(39-24-27-12-4-1-5-13-27)35(41-26-29-16-8-3-9-17-29)34(32(37)23-38)40-25-28-14-6-2-7-15-28/h1-19,32-35,38H,20-26H2/t32-,33+,34-,35-/m1/s1
InChIKeyIIDWJKIQSNNQPK-AOJHZZQJSA-N
XLogP5.80
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.80
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-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol (CID 155721013) is [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol is OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccccc1F.
What is the InChIKey of [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The InChIKey is IIDWJKIQSNNQPK-AOJHZZQJSA-N. The full InChI is InChI=1S/C35H38FNO4/c36-31-19-11-10-18-30(31)20-21-37-22-33(39-24-27-12-4-1-5-13-27)35(41-26-29-16-8-3-9-17-29)34(32(37)23-38)40-25-28-14-6-2-7-15-28/h1-19,32-35,38H,20-26H2/t32-,33+,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol has a molecular weight of 555.69 g/mol, XLogP of 5.80, 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-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol is sourced from PubChem (CID 155721013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).