4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile

C22H26N2O2 — CID 133138266

IUPAC4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
SMILESC[C@@]1(O)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)C[C@H]1O
InChIInChI=1S/C22H26N2O2/c1-21(26)12-14-24(16-20(21)25)15-13-22(17-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,25-26H,12-16H2,1H3/t20-,21-/m1/s1
InChIKeyWYRMBKUQFMGZPG-NHCUHLMSSA-N
MW350.46 g/mol
LogP2.70
Rot. Bonds5

About 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile

4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile (PubChem CID 133138266) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile.

Molecular Properties

Compound Name4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
PubChem CID133138266
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
SMILESC[C@@]1(O)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)C[C@H]1O
InChIInChI=1S/C22H26N2O2/c1-21(26)12-14-24(16-20(21)25)15-13-22(17-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,25-26H,12-16H2,1H3/t20-,21-/m1/s1
InChIKeyWYRMBKUQFMGZPG-NHCUHLMSSA-N
XLogP2.70
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 72858337
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
CID 154841334
4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 89211247
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
4-[4-(4-hydroxyphenyl)piperazin-1-yl]-2,2-diphenylbutanenitrile
CID 112799666
4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile
CID 21447135
4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride
CID 13476111
4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile
CID 10789018
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile;hydrochloride
CID 56972186
5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
CID 59423880
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylbutanenitrile
CID 116692572

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The IUPAC name of 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile (CID 133138266) is 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile.
What is the SMILES notation for 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The canonical SMILES for 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile is C[C@@]1(O)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)C[C@H]1O.
What is the InChIKey of 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The InChIKey is WYRMBKUQFMGZPG-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-21(26)12-14-24(16-20(21)25)15-13-22(17-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,25-26H,12-16H2,1H3/t20-,21-/m1/s1.
What are the key properties of 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile has a molecular weight of 350.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile is sourced from PubChem (CID 133138266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).