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Molecule
Darifenacin
CAS: 133099-04-4 · C28H30N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133099-04-4
- Molecular Formula
- C28H30N2O2
- Molecular Mass
- 426.56 g/mol
Identifiers
CAS Registry Number
133099-04-4
SMILES
N=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChI Key
HXGBXQDTNZMWGS-RUZDIDTESA-N
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
Names and Synonyms
- Darifenacin Synonym
- 3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, (3S)- Synonym
- 3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, (S)- Synonym
- (3S)-1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-3-pyrrolidineacetamide Synonym
- Darifenacin Synonym
- (S)-1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-3-pyrrolidineacetamide Synonym
- UK 88525 Synonym
- (3S)-3-(2-Amino-2-oxo-1,1-diphenylethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-pyrrolidine Synonym
- (S)-3-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine Synonym
- (S)-(-)-3-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine Synonym
- (S)-2-[1-[2-(2,3-Dihydrobenzofuran-5-yl)ethyl]-3-pyrrolidinyl]-2,2-diphenylacetamide Synonym
- (3S)-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine Synonym
- Vesigard Synonym
- 2-[(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.56 g/mol | CAS Common Chemistry |
| 426.5600000000003 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 |
| 5.0075 | RDKit | |
| 5.13 | chempirical lib | |
| Molar Refractivity | 127.91150000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 426.23072819999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 426.56 g/mol. Edit any field — others recompute live.
