(1R,3S,4R,8R,10R,14S)-5-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 203783
• Molecular Formular: C32H38F2N2O3
• Molecular Mass: 536.6525264
• Monoisotopic Mass: 536.28504953
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(c2ccc(cc2)F)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C32H38F2N2O3/c1-20-4-3-13-31(2)18-26-27(29-32(20,31)39-29)25(30(37)38-26)19-35-14-16-36(17-15-35)28(21-5-9-23(33)10-6-21)22-7-11-24(34)12-8-22/h5-12,20,25-29H,3-4,13-19H2,1-2H3/t20-,25?,26+,27+,29-,31+,32-/m0/s1
• InChIKey: RVDHJNLNSAIWPS-FTNLFNJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164259693
• PubChem CID: 16400931

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9697669
• LogD (pH = 7.4): 4.7420554
• Log P: 5.680189
• Molar Refractivity: 144.7 cm^3
• Polarizability: 56.93222 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds