4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine

C27H32F2N4O2S — CID 178088606

IUPAC4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine
SMILESCCCS(=O)(=O)n1cc(CCCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C27H32F2N4O2S/c1-2-19-36(34,35)33-20-26(30-31-33)5-3-4-16-32-17-14-23(15-18-32)27(21-6-10-24(28)11-7-21)22-8-12-25(29)13-9-22/h6-13,20H,2-5,14-19H2,1H3
InChIKeyILTYTOXYCXKWCQ-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.06
Rot. Bonds10

About 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine

4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine (PubChem CID 178088606) has the molecular formula C27H32F2N4O2S and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine
PubChem CID178088606
Molecular FormulaC27H32F2N4O2S
Molecular Weight514.64 g/mol
Exact Mass514.22
IUPAC Name4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine
SMILESCCCS(=O)(=O)n1cc(CCCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C27H32F2N4O2S/c1-2-19-36(34,35)33-20-26(30-31-33)5-3-4-16-32-17-14-23(15-18-32)27(21-6-10-24(28)11-7-21)22-8-12-25(29)13-9-22/h6-13,20H,2-5,14-19H2,1H3
InChIKeyILTYTOXYCXKWCQ-UHFFFAOYSA-N
XLogP5.06
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine (CID 178088606) is 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine is CCCS(=O)(=O)n1cc(CCCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine?
The InChIKey is ILTYTOXYCXKWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2S/c1-2-19-36(34,35)33-20-26(30-31-33)5-3-4-16-32-17-14-23(15-18-32)27(21-6-10-24(28)11-7-21)22-8-12-25(29)13-9-22/h6-13,20H,2-5,14-19H2,1H3.
What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine?
4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine has a molecular weight of 514.64 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine is sourced from PubChem (CID 178088606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).