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

C22H26N2O2 — CID 72858337

IUPAC4-[(3S,4S)-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-/m0/s1
InChIKeyWYRMBKUQFMGZPG-SFTDATJTSA-N
MW350.46 g/mol
LogP2.70
Rot. Bonds5

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

4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile (PubChem CID 72858337) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
PubChem CID72858337
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-[(3S,4S)-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-/m0/s1
InChIKeyWYRMBKUQFMGZPG-SFTDATJTSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The IUPAC name of 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile (CID 72858337) is 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile.
What is the SMILES notation for 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The canonical SMILES for 4-[(3S,4S)-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-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
The InChIKey is WYRMBKUQFMGZPG-SFTDATJTSA-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-/m0/s1.
What are the key properties of 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile?
4-[(3S,4S)-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-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile is sourced from PubChem (CID 72858337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).