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

C25H26F2N4O2S — CID 167477199

IUPAC4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine
SMILESO=S(=O)(C1CC1)n1cc(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C25H26F2N4O2S/c26-21-5-1-18(2-6-21)25(19-3-7-22(27)8-4-19)20-11-14-30(15-12-20)16-13-23-17-31(29-28-23)34(32,33)24-9-10-24/h1-8,17,24H,9-16H2
InChIKeyPTIVXMRBSJGQEW-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.04
Rot. Bonds7

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

4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine (PubChem CID 167477199) has the molecular formula C25H26F2N4O2S and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine
PubChem CID167477199
Molecular FormulaC25H26F2N4O2S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine
SMILESO=S(=O)(C1CC1)n1cc(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C25H26F2N4O2S/c26-21-5-1-18(2-6-21)25(19-3-7-22(27)8-4-19)20-11-14-30(15-12-20)16-13-23-17-31(29-28-23)34(32,33)24-9-10-24/h1-8,17,24H,9-16H2
InChIKeyPTIVXMRBSJGQEW-UHFFFAOYSA-N
XLogP4.04
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine (CID 167477199) is 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine is O=S(=O)(C1CC1)n1cc(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nn1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine?
The InChIKey is PTIVXMRBSJGQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2S/c26-21-5-1-18(2-6-21)25(19-3-7-22(27)8-4-19)20-11-14-30(15-12-20)16-13-23-17-31(29-28-23)34(32,33)24-9-10-24/h1-8,17,24H,9-16H2.
What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine?
4-[bis(4-fluorophenyl)methylidene]-1-[2-(1-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine has a molecular weight of 484.57 g/mol, XLogP of 4.04, 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-cyclopropylsulfonyltriazol-4-yl)ethyl]piperidine is sourced from PubChem (CID 167477199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).