(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C40H40FNO4 — CID 168862021

IUPAC(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFc1ccccc1N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C40H40FNO4/c41-35-23-13-14-24-36(35)42-25-38(44-27-32-17-7-2-8-18-32)40(46-29-34-21-11-4-12-22-34)39(45-28-33-19-9-3-10-20-33)37(42)30-43-26-31-15-5-1-6-16-31/h1-24,37-40H,25-30H2/t37-,38-,39+,40+/m0/s1
InChIKeyJAAUOPMNVDXJKG-JPYDVTDNSA-N
MW617.76 g/mol
LogP7.99
Rot. Bonds14

About (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 168862021) has the molecular formula C40H40FNO4 and a molecular weight of 617.76 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID168862021
Molecular FormulaC40H40FNO4
Molecular Weight617.76 g/mol
Exact Mass617.29
IUPAC Name(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFc1ccccc1N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C40H40FNO4/c41-35-23-13-14-24-36(35)42-25-38(44-27-32-17-7-2-8-18-32)40(46-29-34-21-11-4-12-22-34)39(45-28-33-19-9-3-10-20-33)37(42)30-43-26-31-15-5-1-6-16-31/h1-24,37-40H,25-30H2/t37-,38-,39+,40+/m0/s1
InChIKeyJAAUOPMNVDXJKG-JPYDVTDNSA-N
XLogP7.99
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine with MolForge

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Related Compounds

1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 157039498
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(trimethylsilylmethyl)piperidin-3-ol
CID 173332615

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 168862021) is (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is Fc1ccccc1N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is JAAUOPMNVDXJKG-JPYDVTDNSA-N. The full InChI is InChI=1S/C40H40FNO4/c41-35-23-13-14-24-36(35)42-25-38(44-27-32-17-7-2-8-18-32)40(46-29-34-21-11-4-12-22-34)39(45-28-33-19-9-3-10-20-33)37(42)30-43-26-31-15-5-1-6-16-31/h1-24,37-40H,25-30H2/t37-,38-,39+,40+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 617.76 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 168862021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).