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

C31H32F2N4O2S — CID 178088580

IUPAC4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine
SMILESCc1ccc(S(=O)(=O)n2cc(CCCCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C31H32F2N4O2S/c1-23-5-15-30(16-6-23)40(38,39)37-22-29(34-35-37)4-2-3-19-36-20-17-26(18-21-36)31(24-7-11-27(32)12-8-24)25-9-13-28(33)14-10-25/h5-16,22H,2-4,17-21H2,1H3
InChIKeyXSTKUASDYFAYGB-UHFFFAOYSA-N
MW562.69 g/mol
LogP6.02
Rot. Bonds9

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

4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine (PubChem CID 178088580) has the molecular formula C31H32F2N4O2S and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine
PubChem CID178088580
Molecular FormulaC31H32F2N4O2S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine
SMILESCc1ccc(S(=O)(=O)n2cc(CCCCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C31H32F2N4O2S/c1-23-5-15-30(16-6-23)40(38,39)37-22-29(34-35-37)4-2-3-19-36-20-17-26(18-21-36)31(24-7-11-27(32)12-8-24)25-9-13-28(33)14-10-25/h5-16,22H,2-4,17-21H2,1H3
InChIKeyXSTKUASDYFAYGB-UHFFFAOYSA-N
XLogP6.02
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.02
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-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine (CID 178088580) is 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine is Cc1ccc(S(=O)(=O)n2cc(CCCCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine?
The InChIKey is XSTKUASDYFAYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2S/c1-23-5-15-30(16-6-23)40(38,39)37-22-29(34-35-37)4-2-3-19-36-20-17-26(18-21-36)31(24-7-11-27(32)12-8-24)25-9-13-28(33)14-10-25/h5-16,22H,2-4,17-21H2,1H3.
What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine?
4-[bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine has a molecular weight of 562.69 g/mol, XLogP of 6.02, 9 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-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine is sourced from PubChem (CID 178088580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).