| CAS Number | 1803274-65-8 |
| Catalog Number | AG00AMHD(AGN-PC-0WOC7B) |
| Chemical Name | BAY-1436032 |
| IUPAC Name | 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid |
| InChI | InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1 |
| InChI Key | RNMAUIMMNAHKQR-QFBILLFUSA-N |
| MDL Number | MFCD30533279 |
| Molecular Formula | C26H30F3N3O3 |
| Molecular Weight | 489.5299 |
| SMILES | FC(OC1=CC=C(C=C1)NC1=NC2=C(N1[C@H]1CC(C[C@H](C1)C)(C)C)C=CC(=C2)CCC(=O)O)(F)F |
| Synonyms | BAY-1436032,
1803274-65-8,
SCHEMBL17009632,
EX-A1606,
AKOS032946249,
SB19763,
HY-100020,
CS-0017982,
3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1R,5R)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoic acid,
RNMAUIMMNAHKQR-QFBILLFUSA-N,
3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1S,5R)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoic acid,
|
| Complexity | 726 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 489.224g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 489.539g/mol |
| Monoisotopic Mass | 489.224g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 76.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number