bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate

C60H52F8N4O6S2 — CID 88826334

IUPACbis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(C(F)(F)F)ccc2c1N(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)c1ccccc1S2)Oc1c(C(F)(F)F)ccc2c1N(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)c1ccccc1S2
InChIInChI=1S/C60H52F8N4O6S2/c61-41-15-11-37(12-16-41)55(75)39-25-33-69(34-26-39)29-5-31-71-45-7-1-3-9-47(45)79-49-21-19-43(59(63,64)65)57(53(49)71)77-51(73)23-24-52(74)78-58-44(60(66,67)68)20-22-50-54(58)72(46-8-2-4-10-48(46)80-50)32-6-30-70-35-27-40(28-36-70)56(76)38-13-17-42(62)18-14-38/h1-4,7-24,39-40H,5-6,25-36H2/b24-23+
InChIKeyVBKGIMUZFZFFHZ-WCWDXBQESA-N
MW1141.22 g/mol
LogP14.24
Rot. Bonds16

About bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate

bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate (PubChem CID 88826334) has the molecular formula C60H52F8N4O6S2 and a molecular weight of 1141.22 g/mol. Its IUPAC name is bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate
PubChem CID88826334
Molecular FormulaC60H52F8N4O6S2
Molecular Weight1141.22 g/mol
Exact Mass1140.32
IUPAC Namebis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(C(F)(F)F)ccc2c1N(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)c1ccccc1S2)Oc1c(C(F)(F)F)ccc2c1N(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)c1ccccc1S2
InChIInChI=1S/C60H52F8N4O6S2/c61-41-15-11-37(12-16-41)55(75)39-25-33-69(34-26-39)29-5-31-71-45-7-1-3-9-47(45)79-49-21-19-43(59(63,64)65)57(53(49)71)77-51(73)23-24-52(74)78-58-44(60(66,67)68)20-22-50-54(58)72(46-8-2-4-10-48(46)80-50)32-6-30-70-35-27-40(28-36-70)56(76)38-13-17-42(62)18-14-38/h1-4,7-24,39-40H,5-6,25-36H2/b24-23+
InChIKeyVBKGIMUZFZFFHZ-WCWDXBQESA-N
XLogP14.24
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.22
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate (CID 88826334) is bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c(C(F)(F)F)ccc2c1N(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)c1ccccc1S2)Oc1c(C(F)(F)F)ccc2c1N(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)c1ccccc1S2.
What is the InChIKey of bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The InChIKey is VBKGIMUZFZFFHZ-WCWDXBQESA-N. The full InChI is InChI=1S/C60H52F8N4O6S2/c61-41-15-11-37(12-16-41)55(75)39-25-33-69(34-26-39)29-5-31-71-45-7-1-3-9-47(45)79-49-21-19-43(59(63,64)65)57(53(49)71)77-51(73)23-24-52(74)78-58-44(60(66,67)68)20-22-50-54(58)72(46-8-2-4-10-48(46)80-50)32-6-30-70-35-27-40(28-36-70)56(76)38-13-17-42(62)18-14-38/h1-4,7-24,39-40H,5-6,25-36H2/b24-23+.
What are the key properties of bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate?
bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate has a molecular weight of 1141.22 g/mol, XLogP of 14.24, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[10-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 88826334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).