(3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol

C27H30FNO3 — CID 66738030

IUPAC(3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol
SMILESO[C@@]1(OCc2ccccc2)[C@H](CF)CN(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C27H30FNO3/c28-16-25-18-29(17-22-10-4-1-5-11-22)19-26(31-20-23-12-6-2-7-13-23)27(25,30)32-21-24-14-8-3-9-15-24/h1-15,25-26,30H,16-21H2/t25-,26-,27-/m1/s1
InChIKeyLSARUTMGLFQDAH-ZONZVBGPSA-N
MW435.54 g/mol
LogP4.58
Rot. Bonds9

About (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol

(3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol (PubChem CID 66738030) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol
PubChem CID66738030
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name(3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol
SMILESO[C@@]1(OCc2ccccc2)[C@H](CF)CN(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C27H30FNO3/c28-16-25-18-29(17-22-10-4-1-5-11-22)19-26(31-20-23-12-6-2-7-13-23)27(25,30)32-21-24-14-8-3-9-15-24/h1-15,25-26,30H,16-21H2/t25-,26-,27-/m1/s1
InChIKeyLSARUTMGLFQDAH-ZONZVBGPSA-N
XLogP4.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol?
The IUPAC name of (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol (CID 66738030) is (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol.
What is the SMILES notation for (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol?
The canonical SMILES for (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol is O[C@@]1(OCc2ccccc2)[C@H](CF)CN(Cc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol?
The InChIKey is LSARUTMGLFQDAH-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H30FNO3/c28-16-25-18-29(17-22-10-4-1-5-11-22)19-26(31-20-23-12-6-2-7-13-23)27(25,30)32-21-24-14-8-3-9-15-24/h1-15,25-26,30H,16-21H2/t25-,26-,27-/m1/s1.
What are the key properties of (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol?
(3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol has a molecular weight of 435.54 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol is sourced from PubChem (CID 66738030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).