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2-[(3-Endo)-3-[[5-Cyclopropyl-3-[2-(Trifluoromethoxy)Phenyl]-4-Isoxazolyl]Methoxy]-8-Azabicyclo[3.2.1]Oct-8-Yl]-4-Fluoro-6-Benzothiazolecarboxylic Acid
CAS: 1383816-29-2 | C29H25F4N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1383816-29-2
Molecular Formula:
C29H25F4N3O5S
Molecular Mass:
603.59 g/mol
Names and Synonyms:
2-[(3-Endo)-3-[[5-Cyclopropyl-3-[2-(Trifluoromethoxy)Phenyl]-4-Isoxazolyl]Methoxy]-8-Azabicyclo[3.2.1]Oct-8-Yl]-4-Fluoro-6-Benzothiazolecarboxylic Acid
6-Benzothiazolecarboxylic acid, 2-[(3-endo)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-
2-[(3-endo)-3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic acid
Tropifexor
LJN 452
Identifiers:
SMILES:
O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChI:
InChI=1/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
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 |
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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 | 603.59 g/mol | CAS Common Chemistry |
| 603.594 g/mol | RDKit | |
| 603.14510478 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(F)C=2N=C(SC2C1)N3C4CCC3CC(OCC=5C(=NOC5C6CC6)C=7C=CC=CC7OC(F)(F)F)C4 | CAS Common Chemistry |
| InChI | InChI=1/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+ | CAS Common Chemistry |
| InChI Key | InChIKey=VYLOOGHLKSNNEK-PIIMJCKONA-N | CAS Common Chemistry |
| Name | 2-[(3-endo)-3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 97.92 Ų | RDKit |
| LogP | 7.281200000000005 | RDKit |
| Molar Refractivity | 144.23429999999982 | RDKit |
