IUPAC name
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
SMILES
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
Compound class
Therapeutic area
Motofen(R) is a combination of atropine, an anticholinergic drug, and difenoxin, an antidiarrheal drug. It has been used in many countries for many years as a second line opioid-agonist antidiarrheal, which exists an intermediate between loperamide and paragoric. [2]
Common name
Difenoxin
IUPAC name
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
SMILES
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
INCHI
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
FORMULA
C28H28N2O2
Common name
Difenoxin
IUPAC name
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
Molecular weight
424.534
clogP
5.237
clogS
-6.091
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
64.33
Number of Rings
4
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00569 | acetonitrile |
|
CC#N | 0.0161 |
| FDBF01514 | 2-phenylacetonitrile |
|
C(C#N)c1ccccc1 | 0.0089 |
| FDBF01518 | (2S)-2-phenylpropanenitrile |
|
C(C#N)(C)c1ccccc1 | 0.0017 |
| FDBF01519 | butanenitrile |
|
C(C#N)CC | 0.0024 |
| FDBF01524 | (2S)-2-phenylbutanenitrile |
|
C(C#N)(CC)c1ccccc1 | 0.0014 |
| FDBF02436 | (2R)-2-phenylpropanenitrile |
|
CC(C#N)c1ccccc1 | 0.0017 |
| FDBF03045 | 1-ethylpiperidine-4-carboxylic acid |
|
CCN1CCC(CC1)C(=O)O | 0.0003 |
| FDBF03046 | 1-ethyl-4-phenyl-piperidine-4-carboxylic acid |
|
CCN1CCC(CC1)(c2ccccc2)C(=O)O | 0.0003 |
| FDBF03047 | piperidine-4-carboxylic acid |
|
N1CCC(CC1)C(=O)O | 0.0003 |
