4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

C30H26F2N4O2S — CID 155213260

IUPAC4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
SMILESC#Cc1ccc(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C30H26F2N4O2S/c1-2-22-3-13-29(14-4-22)39(37,38)36-21-28(33-34-36)17-20-35-18-15-25(16-19-35)30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h1,3-14,21H,15-20H2
InChIKeyBMOGRVDHQYVFPP-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.91
Rot. Bonds7

About 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine (PubChem CID 155213260) has the molecular formula C30H26F2N4O2S and a molecular weight of 544.63 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
PubChem CID155213260
Molecular FormulaC30H26F2N4O2S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Name4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
SMILESC#Cc1ccc(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C30H26F2N4O2S/c1-2-22-3-13-29(14-4-22)39(37,38)36-21-28(33-34-36)17-20-35-18-15-25(16-19-35)30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h1,3-14,21H,15-20H2
InChIKeyBMOGRVDHQYVFPP-UHFFFAOYSA-N
XLogP4.91
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 155213258
1-[Bis(4-fluorophenyl)methyl]-4-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 155213259
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 155213276
1-[Bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 155213277
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 162517847
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-fluorophenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 167477164
1-[Bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 167477180
4-[Bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine
CID 167477199
2-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 175856258
4-[Bis(4-fluorophenyl)methylidene]-1-[4-[1-(4-methylphenyl)sulfonyltriazol-4-yl]butyl]piperidine
CID 178088580
4-[Bis(4-fluorophenyl)methylidene]-1-[4-(1-propylsulfonyltriazol-4-yl)butyl]piperidine
CID 178088606
4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide
CID 134840669

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine (CID 155213260) is 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine is C#Cc1ccc(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The InChIKey is BMOGRVDHQYVFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O2S/c1-2-22-3-13-29(14-4-22)39(37,38)36-21-28(33-34-36)17-20-35-18-15-25(16-19-35)30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h1,3-14,21H,15-20H2.
What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine has a molecular weight of 544.63 g/mol, XLogP of 4.91, 7 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-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine is sourced from PubChem (CID 155213260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).