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Darifenacin
CAS: 133099-04-4 | C28H30N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133099-04-4
Molecular Formula:
C28H30N2O2
Molecular Mass:
426.56 g/mol
Names and Synonyms:
Darifenacin
3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, (3S)-
3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, (S)-
(3S)-1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-3-pyrrolidineacetamide
Darifenacin
(S)-1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-3-pyrrolidineacetamide
UK 88525
(3S)-3-(2-Amino-2-oxo-1,1-diphenylethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-pyrrolidine
(S)-3-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine
(S)-(-)-3-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine
(S)-2-[1-[2-(2,3-Dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidinyl]-2,2-diphenylacetamide
(3S)-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine
Vesigard
2-[(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
Identifiers:
SMILES:
N=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChI:
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.56 g/mol | CAS Common Chemistry |
| 426.5600000000003 g/mol | RDKit | |
| 426.23072819999993 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(C=1C=CC=CC1)(C=2C=CC=CC2)C3CN(CCC4=CC=C5OCCC5=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N | CAS Common Chemistry |
| Name | Darifenacin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.55 Ų | RDKit |
| LogP | 5.007470000000005 | RDKit |
| Molar Refractivity | 127.91150000000006 | RDKit |
