| CAS Number | 1548743-69-6 |
| Catalog Number | AG00ABMZ |
| Chemical Name | Autotaxin modulator 1 |
| IUPAC Name | 8-[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid |
| InChI | InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m1/s1 |
| InChI Key | PZASAAIJIFDWSB-WMHNCSEASA-N |
| MDL Number | MFCD28900738 |
| Molecular Formula | C28H31F6NO3 |
| Molecular Weight | 543.5411 |
| SMILES | C12N([C@@H](C3=CC=C4C(=C3)C(C(F)(F)F)=C(O[C@@H]3CC[C@H](C(F)(F)F)CC3)C=C4)C)C(CC1)CC(C(O)=O)C2 |
| Synonyms | Autotaxin modulator 1,
1548743-69-6,
SCHEMBL15559445,
SCHEMBL16934494,
PZASAAIJIFDWSB-RQDPYJAVSA-N,
AKOS030526585,
CS-4200,
HY-12812,
8-{(R)-1-[7-(cis-4-trifluoromethyl-cyclohexyloxy)-8-trifluoromethyl-naphthalen-2-yl]-ethyl}-8-aza-bicyclo[3.2.1]octane-3-carboxylic acid,
|
| Complexity | 827 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 543.221g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 543.55g/mol |
| Monoisotopic Mass | 543.221g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number