(2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one

• ChemBase ID: 5130
• Molecular Formular: C21H18F6N2O2S
• Molecular Mass: 476.4352392
• Monoisotopic Mass: 476.09931815
• SMILES: FC(F)(F)c1c(C(F)(F)F)c(ccc1Sc1cc(N)ccc1)/C=C/C(=O)N1CCOCC1
• Canonical SMILES: Nc1cccc(c1)Sc1ccc(c(c1C(F)(F)F)C(F)(F)F)/C=C/C(=O)N1CCOCC1
• InChI: InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
• InChIKey: KLSZVPNVFKKIRD-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one
• Synonyms: 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline

Database IDs

• PubChem SID: 160968560; 99443957
• PubChem CID: 11712628

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.670802
• LogD (pH = 7.4): 4.6734815
• Log P: 4.673516
• Molar Refractivity: 113.0819 cm^3
• Polarizability: 40.321476 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.22
• LOG S: -4.73
• Solubility (Water): 8.91e-03 g/l

DETAILS

DrugBank - DB07486

Drug information: experimental