(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine

C27H30FNO2 — CID 59533568

IUPAC(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine
SMILESFC[C@H]1CN(Cc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30FNO2/c28-16-25-18-29(17-22-10-4-1-5-11-22)19-26(30-20-23-12-6-2-7-13-23)27(25)31-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26+,27+/m0/s1
InChIKeyWUAHZUXRSWHOGI-OYUWMTPXSA-N
MW419.54 g/mol
LogP5.26
Rot. Bonds9

About (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine

(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine (PubChem CID 59533568) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine
PubChem CID59533568
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine
SMILESFC[C@H]1CN(Cc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30FNO2/c28-16-25-18-29(17-22-10-4-1-5-11-22)19-26(30-20-23-12-6-2-7-13-23)27(25)31-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26+,27+/m0/s1
InChIKeyWUAHZUXRSWHOGI-OYUWMTPXSA-N
XLogP5.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine?
The IUPAC name of (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine (CID 59533568) is (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine.
What is the SMILES notation for (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine?
The canonical SMILES for (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine is FC[C@H]1CN(Cc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine?
The InChIKey is WUAHZUXRSWHOGI-OYUWMTPXSA-N. The full InChI is InChI=1S/C27H30FNO2/c28-16-25-18-29(17-22-10-4-1-5-11-22)19-26(30-20-23-12-6-2-7-13-23)27(25)31-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26+,27+/m0/s1.
What are the key properties of (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine?
(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine has a molecular weight of 419.54 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidine is sourced from PubChem (CID 59533568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).