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

C38H42F3NO5 — CID 58757325

IUPAC(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine
SMILESFC(F)(F)COCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C38H42F3NO5/c39-38(40,41)29-43-22-21-42-23-35(45-25-31-15-7-2-8-16-31)37(47-27-33-19-11-4-12-20-33)36(46-26-32-17-9-3-10-18-32)34(42)28-44-24-30-13-5-1-6-14-30/h1-20,34-37H,21-29H2/t34-,35+,36-,37-/m1/s1
InChIKeyLRWANYDWZOJMBT-LADGJGSJSA-N
MW649.75 g/mol
LogP7.22
Rot. Bonds17

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

(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine (PubChem CID 58757325) has the molecular formula C38H42F3NO5 and a molecular weight of 649.75 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine
PubChem CID58757325
Molecular FormulaC38H42F3NO5
Molecular Weight649.75 g/mol
Exact Mass649.30
IUPAC Name(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine
SMILESFC(F)(F)COCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C38H42F3NO5/c39-38(40,41)29-43-22-21-42-23-35(45-25-31-15-7-2-8-16-31)37(47-27-33-19-11-4-12-20-33)36(46-26-32-17-9-3-10-18-32)34(42)28-44-24-30-13-5-1-6-14-30/h1-20,34-37H,21-29H2/t34-,35+,36-,37-/m1/s1
InChIKeyLRWANYDWZOJMBT-LADGJGSJSA-N
XLogP7.22
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine?
The IUPAC name of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine (CID 58757325) is (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine?
The canonical SMILES for (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine is FC(F)(F)COCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine?
The InChIKey is LRWANYDWZOJMBT-LADGJGSJSA-N. The full InChI is InChI=1S/C38H42F3NO5/c39-38(40,41)29-43-22-21-42-23-35(45-25-31-15-7-2-8-16-31)37(47-27-33-19-11-4-12-20-33)36(46-26-32-17-9-3-10-18-32)34(42)28-44-24-30-13-5-1-6-14-30/h1-20,34-37H,21-29H2/t34-,35+,36-,37-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine?
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine has a molecular weight of 649.75 g/mol, XLogP of 7.22, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine is sourced from PubChem (CID 58757325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).