(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine

C34H41F2NO3 — CID 155721069

IUPAC(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C34H41F2NO3/c1-26-32(39-24-29-13-7-3-8-14-29)33(40-25-30-15-9-4-10-16-30)31(38-23-28-11-5-2-6-12-28)22-37(26)21-27-17-19-34(35,36)20-18-27/h2-16,26-27,31-33H,17-25H2,1H3/t26-,31+,32-,33-/m1/s1
InChIKeyUMXACUUOOZWQBJ-CQNOCZQGSA-N
MW549.70 g/mol
LogP7.27
Rot. Bonds11

About (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine

(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (PubChem CID 155721069) has the molecular formula C34H41F2NO3 and a molecular weight of 549.70 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
PubChem CID155721069
Molecular FormulaC34H41F2NO3
Molecular Weight549.70 g/mol
Exact Mass549.31
IUPAC Name(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C34H41F2NO3/c1-26-32(39-24-29-13-7-3-8-14-29)33(40-25-30-15-9-4-10-16-30)31(38-23-28-11-5-2-6-12-28)22-37(26)21-27-17-19-34(35,36)20-18-27/h2-16,26-27,31-33H,17-25H2,1H3/t26-,31+,32-,33-/m1/s1
InChIKeyUMXACUUOOZWQBJ-CQNOCZQGSA-N
XLogP7.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The IUPAC name of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (CID 155721069) is (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC(F)(F)CC1.
What is the InChIKey of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The InChIKey is UMXACUUOOZWQBJ-CQNOCZQGSA-N. The full InChI is InChI=1S/C34H41F2NO3/c1-26-32(39-24-29-13-7-3-8-14-29)33(40-25-30-15-9-4-10-16-30)31(38-23-28-11-5-2-6-12-28)22-37(26)21-27-17-19-34(35,36)20-18-27/h2-16,26-27,31-33H,17-25H2,1H3/t26-,31+,32-,33-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine has a molecular weight of 549.70 g/mol, XLogP of 7.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is sourced from PubChem (CID 155721069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).