4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine

C27H24F3N3O3S — CID 46097742

IUPAC4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C27H24F3N3O3S/c28-27(29,30)36-23-11-13-24(14-12-23)37(34,35)32-17-15-22(16-18-32)33-26(21-9-5-2-6-10-21)19-25(31-33)20-7-3-1-4-8-20/h1-14,19,22H,15-18H2
InChIKeyZPVGSTPQXZMZHW-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.14
Rot. Bonds6

About 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine

4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (PubChem CID 46097742) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
PubChem CID46097742
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C27H24F3N3O3S/c28-27(29,30)36-23-11-13-24(14-12-23)37(34,35)32-17-15-22(16-18-32)33-26(21-9-5-2-6-10-21)19-25(31-33)20-7-3-1-4-8-20/h1-14,19,22H,15-18H2
InChIKeyZPVGSTPQXZMZHW-UHFFFAOYSA-N
XLogP6.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (CID 46097742) is 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1.
What is the InChIKey of 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The InChIKey is ZPVGSTPQXZMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c28-27(29,30)36-23-11-13-24(14-12-23)37(34,35)32-17-15-22(16-18-32)33-26(21-9-5-2-6-10-21)19-25(31-33)20-7-3-1-4-8-20/h1-14,19,22H,15-18H2.
What are the key properties of 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine has a molecular weight of 527.57 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 46097742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).