| CAS Number | 1700622-07-6 |
| Catalog Number | AG00AQF3(AGN-PC-0WH537) |
| Chemical Name | 4”DeFluoro-4”methyl-Ezetimibe |
| IUPAC Name | (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-hydroxyphenyl)azetidin-2-one |
| InChI | InChI=1S/C25H24FNO3/c1-16-2-4-17(5-3-16)23(29)15-14-22-24(18-6-12-21(28)13-7-18)27(25(22)30)20-10-8-19(26)9-11-20/h2-13,22-24,28-29H,14-15H2,1H3/t22-,23+,24-/m1/s1 |
| InChI Key | ULDWXJWBGUZASZ-TZRRMPRUSA-N |
| Molecular Formula | C25H24FNO3 |
| Molecular Weight | 405.4614 |
| SMILES | CC1=CC=C([C@@H](O)CC[C@H]2C(N(C3=CC=C(F)C=C3)[C@@H]2C4=CC=C(O)C=C4)=O)C=C1 |
| Synonyms | 1700622-07-6,
4"DeFluoro-4"methyl-Ezetimibe,
SCHEMBL15788626,
(3R,4S)-1-(4-Fluorophenyl)-3-[(S)-3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-hydroxyphenyl)azetidine-2-one,
ULDWXJWBGUZASZ-TZRRMPRUSA-N,
|
| Complexity | 563 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 405.174g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 405.469g/mol |
| Monoisotopic Mass | 405.174g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 60.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number