3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile

C28H30N2O3 — CID 53464112

IUPAC3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H30N2O3/c29-19-22-8-7-13-27(18-22)33-21-26(31)20-30-16-14-25(15-17-30)28(32,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25-26,31-32H,14-17,20-21H2/t26-/m0/s1
InChIKeySSRUELQUNFMVCD-SANMLTNESA-N
MW442.56 g/mol
LogP3.95
Rot. Bonds8

About 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile

3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 53464112) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID53464112
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H30N2O3/c29-19-22-8-7-13-27(18-22)33-21-26(31)20-30-16-14-25(15-17-30)28(32,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25-26,31-32H,14-17,20-21H2/t26-/m0/s1
InChIKeySSRUELQUNFMVCD-SANMLTNESA-N
XLogP3.95
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
[1-[3-(3-methoxyphenoxy)-2-methylpropyl]piperidin-4-yl]-diphenylmethanol
CID 54669647
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 43288850
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile (CID 53464112) is 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is SSRUELQUNFMVCD-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O3/c29-19-22-8-7-13-27(18-22)33-21-26(31)20-30-16-14-25(15-17-30)28(32,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25-26,31-32H,14-17,20-21H2/t26-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile?
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 442.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 53464112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).