| CAS Number | 1256245-79-0 |
| Catalog Number | AG00A52X(AGN-PC-0WGC3M) |
| Chemical Name | 3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(9R)-6′-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione |
| IUPAC Name | 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione |
| InChI | InChI=1S/C32H28F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h3-6,8,11-14,16-17,25-26,40-41H,1,7,9-10,15H2,2H3/t16-,17-,25+,26+/m0/s1 |
| InChI Key | RWVDHFLTDHDJKH-ZRJNXXGPSA-N |
| MDL Number | MFCD30802181 |
| Molecular Formula | C32H28F6N4O3 |
| Molecular Weight | 630.5801 |
| SMILES | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Synonyms | 1256245-79-0,
3-[[3,5-bis(trifluoromethyl)phenyl]amino]-4-[[(9r)-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione,
MFCD30802181,
AS-54110,
CS-0051569,
(9R)-6'-Methoxy-9-[[2-[[3,5-bis(trifluoromethyl)phenyl]amino]-3,4-dioxo-1-cyclobutenyl]amino]cinchonan,
3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(9R)-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione, 98%, (99% ee),
RWVDHFLTDHDJKH-ZRJNXXGPSA-N,
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(9R)-6'-Methoxycinchonan-9-yl]aMino]- 3-Cyclobutene-1,2-dione,
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| Complexity | 1170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 630.207g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 630.591g/mol |
| Monoisotopic Mass | 630.207g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 83.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.6 |
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Certificate of Analysis
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