(1S)-1-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-2-(4-fluorobenzenesulfonyl)-1-methylethyl (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 162040
• Molecular Formular: C28H26F4N2O7S
• Molecular Mass: 610.5738528
• Monoisotopic Mass: 610.13968506
• SMILES: c1c(c(ccc1NC(=O)[C@@](CS(=O)(=O)c1ccc(cc1)F)(OC(=O)[C@@]12OC(=O)[C@](CC1)(C2(C)C)C)C)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@@](CS(=O)(=O)c1ccc(cc1)F)(OC(=O)[C@]12CC[C@](C2(C)C)(C(=O)O1)C)C
• InChI: InChI=1S/C28H26F4N2O7S/c1-24(2)25(3)11-12-27(24,41-22(25)36)23(37)40-26(4,15-42(38,39)19-9-6-17(29)7-10-19)21(35)34-18-8-5-16(14-33)20(13-18)28(30,31)32/h5-10,13H,11-12,15H2,1-4H3,(H,34,35)/t25-,26+,27-/m0/s1
• InChIKey: KNOWAADSTULBRZ-VJGNERBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-2-(4-fluorobenzenesulfonyl)-1-methylethyl (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: (1S)-1-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-2-(4-fluorobenzenesulfonyl)-1-methylethyl (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• Synonyms: (R)-Bicalutamide (1S)-Camphanic Acid Ester

Database IDs

• CAS Number: 1217546-57-0
• PubChem SID: 162256175
• PubChem CID: 71313967

CALCULATED PROPERTIES

• Acid pKa: 12.344964
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.1022253
• LogD (pH = 7.4): 5.102221
• Log P: 5.102226
• Molar Refractivity: 140.0146 cm^3
• Polarizability: 54.006657 Å^3
• Polar Surface Area: 139.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid