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

C35H37F2NO3 — CID 155286705

IUPAC(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1cccc(F)c1F
InChIInChI=1S/C35H37F2NO3/c1-26-34(40-24-28-14-7-3-8-15-28)35(41-25-29-16-9-4-10-17-29)32(39-23-27-12-5-2-6-13-27)22-38(26)21-20-30-18-11-19-31(36)33(30)37/h2-19,26,32,34-35H,20-25H2,1H3/t26-,32+,34-,35-/m1/s1
InChIKeyKAOSAKYTZXEWTF-IQZHTZKYSA-N
MW557.68 g/mol
LogP6.97
Rot. Bonds12

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

(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (PubChem CID 155286705) has the molecular formula C35H37F2NO3 and a molecular weight of 557.68 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
PubChem CID155286705
Molecular FormulaC35H37F2NO3
Molecular Weight557.68 g/mol
Exact Mass557.27
IUPAC Name(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1cccc(F)c1F
InChIInChI=1S/C35H37F2NO3/c1-26-34(40-24-28-14-7-3-8-15-28)35(41-25-29-16-9-4-10-17-29)32(39-23-27-12-5-2-6-13-27)22-38(26)21-20-30-18-11-19-31(36)33(30)37/h2-19,26,32,34-35H,20-25H2,1H3/t26-,32+,34-,35-/m1/s1
InChIKeyKAOSAKYTZXEWTF-IQZHTZKYSA-N
XLogP6.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155721186
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
(2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155721159
[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate
CID 155721180
2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 155286505
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039442
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (CID 155286705) is (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1cccc(F)c1F.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The InChIKey is KAOSAKYTZXEWTF-IQZHTZKYSA-N. The full InChI is InChI=1S/C35H37F2NO3/c1-26-34(40-24-28-14-7-3-8-15-28)35(41-25-29-16-9-4-10-17-29)32(39-23-27-12-5-2-6-13-27)22-38(26)21-20-30-18-11-19-31(36)33(30)37/h2-19,26,32,34-35H,20-25H2,1H3/t26-,32+,34-,35-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine has a molecular weight of 557.68 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is sourced from PubChem (CID 155286705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).