| CAS Number | 1801873-49-3 |
| Catalog Number | AG01EO3D(AGN-PC-3H465L) |
| Chemical Name | OICR-0547 |
| IUPAC Name | N-[2-morpholin-4-yl-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide |
| InChI | InChI=1S/C28H33F3N4O4/c29-28(30,31)23-16-26(36)32-17-22(23)27(37)33-24-15-21(4-5-25(24)35-8-12-39-13-9-35)20-3-1-2-19(14-20)18-34-6-10-38-11-7-34/h1-5,14-15,22-23H,6-13,16-18H2,(H,32,36)(H,33,37) |
| InChI Key | NPYJIZITNJOUPP-UHFFFAOYSA-N |
| MDL Number | MFCD30533416 |
| Molecular Formula | C28H29F3N4O4 |
| Molecular Weight | 542.5495 |
| SMILES | C1C=C(CN2CCOCC2)C=C(C2C=C(NC(=O)C3C(C(F)(F)F)=CC(=O)NC=3)C(N3CCOCC3)=CC=2)C=1 |
| Synonyms | |
| Complexity | 834 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 546.245g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 546.591g/mol |
| Monoisotopic Mass | 546.245g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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