(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine

C35H37F2NO3 — CID 102480294

IUPAC(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine
SMILESFC1(F)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)CN(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37F2NO3/c36-35(37)32(33(40-25-30-17-9-3-10-18-30)27-39-24-29-15-7-2-8-16-29)22-38(21-28-13-5-1-6-14-28)23-34(35)41-26-31-19-11-4-12-20-31/h1-20,32-34H,21-27H2/t32-,33-,34-/m1/s1
InChIKeySCDMNJUGUZJNRS-CKOYEXALSA-N
MW557.68 g/mol
LogP7.14
Rot. Bonds13

About (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine

(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine (PubChem CID 102480294) has the molecular formula C35H37F2NO3 and a molecular weight of 557.68 g/mol. Its IUPAC name is (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine.

Molecular Properties

Compound Name(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine
PubChem CID102480294
Molecular FormulaC35H37F2NO3
Molecular Weight557.68 g/mol
Exact Mass557.27
IUPAC Name(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine
SMILESFC1(F)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)CN(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37F2NO3/c36-35(37)32(33(40-25-30-17-9-3-10-18-30)27-39-24-29-15-7-2-8-16-29)22-38(21-28-13-5-1-6-14-28)23-34(35)41-26-31-19-11-4-12-20-31/h1-20,32-34H,21-27H2/t32-,33-,34-/m1/s1
InChIKeySCDMNJUGUZJNRS-CKOYEXALSA-N
XLogP7.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine with MolForge

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Related Compounds

[(1S)-1-[(1R)-2,2-difluorocyclopentyl]-2-phenylmethoxyethoxy]methylbenzene
CID 135018182
(2R,3S,4R)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidine-3,4-diol
CID 134865977
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol
CID 25130803
(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol
CID 25130121
(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine
CID 132917814
(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one
CID 15310236
(5R)-1-benzyl-3-fluoro-5-phenylmethoxypiperidine
CID 130275873
1-benzyl-4-phenylmethoxypiperidine
CID 15892976

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine?
The IUPAC name of (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine (CID 102480294) is (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine.
What is the SMILES notation for (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine?
The canonical SMILES for (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine is FC1(F)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)CN(Cc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine?
The InChIKey is SCDMNJUGUZJNRS-CKOYEXALSA-N. The full InChI is InChI=1S/C35H37F2NO3/c36-35(37)32(33(40-25-30-17-9-3-10-18-30)27-39-24-29-15-7-2-8-16-29)22-38(21-28-13-5-1-6-14-28)23-34(35)41-26-31-19-11-4-12-20-31/h1-20,32-34H,21-27H2/t32-,33-,34-/m1/s1.
What are the key properties of (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine?
(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine has a molecular weight of 557.68 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine is sourced from PubChem (CID 102480294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).