2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine

• ChemBase ID: 372852
• Molecular Formular: C28H29F4N5OS
• Molecular Mass: 559.6213728
• Monoisotopic Mass: 559.20289445
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nccc(n1)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H29F4N5OS/c1-19-9-10-33-27(34-19)39-22-16-25(37(18-22)17-20-5-4-6-21(15-20)28(30,31)32)26(38)36-13-11-35(12-14-36)24-8-3-2-7-23(24)29/h2-10,15,22,25H,11-14,16-18H2,1H3/t22-,25+/m1/s1
• InChIKey: RFBZMHMSLPQJTF-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• IUPAC Traditional name: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• Synonyms: 2-({(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-3-pyrrolidinyl}thio)-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8812118
• LogD (pH = 7.4): 4.923459
• Log P: 4.983058
• Molar Refractivity: 145.5766 cm^3
• Polarizability: 54.10349 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -6.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6