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Molecule
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
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Basic Information
- CAS Registry Number
- 1383816-29-2
- Molecular Formula
- C29H25F4N3O5S
- Molecular Mass
- 603.59 g/mol
Identifiers
CAS Registry Number
1383816-29-2
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 Key
VYLOOGHLKSNNEK-PIIMJCKONA-N
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+
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 Synonym
- 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- Synonym
- 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 Synonym
- Tropifexor Synonym
- LJN 452 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 603.59 g/mol | CAS Common Chemistry |
| 603.594 g/mol | RDKit | |
| 606.488 g/mol | chempirical lib | |
| 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 |
| 92.72 Ų | chempirical lib | |
| LogP | 7.281200000000005 | RDKit |
| 7.2812 | RDKit | |
| Molar Refractivity | 144.23429999999982 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4138 | RDKit |
| Exact Mass | 603.14510478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
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MW = 603.59 g/mol. Edit any field — others recompute live.
