(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide

• ChemBase ID: 5070
• Molecular Formular: C17H10F8N2O5
• Molecular Mass: 474.2589256
• Monoisotopic Mass: 474.04619719
• SMILES: FC(F)(F)c1cc(ccc1[N+](=O)[O-])NC(=O)C(O)(C)COc1c(F)c(F)c(F)c(F)c1F
• Canonical SMILES: O=C(C(COc1c(F)c(F)c(c(c1F)F)F)(O)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
• InChIKey: MMNRWNREMUMYQG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide
• IUPAC Traditional name: (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide
• Synonyms: (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

Database IDs

• PubChem SID: 160968501; 99443893
• PubChem CID: 10174090

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.213822
• LogD (pH = 7.4): 4.2138042
• Log P: 4.2138224
• Molar Refractivity: 92.0144 cm^3
• Polarizability: 32.480545 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.47
• LOG S: -4.75
• Solubility (Water): 8.48e-03 g/l

DETAILS

DrugBank - DB07422

Drug information: experimental