3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine

C26H21F4N3O3S — CID 175248692

IUPAC3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1c(F)c(F)cc(F)c1F)N1CCCC(n2ccc(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H21F4N3O3S/c27-21-15-22(28)25(30)26(24(21)29)37(34,35)32-13-4-5-18(16-32)33-14-12-23(31-33)17-8-10-20(11-9-17)36-19-6-2-1-3-7-19/h1-3,6-12,14-15,18H,4-5,13,16H2
InChIKeyFHSQWNQRZQCFGV-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.92
Rot. Bonds6

About 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine

3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine (PubChem CID 175248692) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine
PubChem CID175248692
Molecular FormulaC26H21F4N3O3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC Name3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1c(F)c(F)cc(F)c1F)N1CCCC(n2ccc(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H21F4N3O3S/c27-21-15-22(28)25(30)26(24(21)29)37(34,35)32-13-4-5-18(16-32)33-14-12-23(31-33)17-8-10-20(11-9-17)36-19-6-2-1-3-7-19/h1-3,6-12,14-15,18H,4-5,13,16H2
InChIKeyFHSQWNQRZQCFGV-UHFFFAOYSA-N
XLogP5.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine?
The IUPAC name of 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine (CID 175248692) is 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine is O=S(=O)(c1c(F)c(F)cc(F)c1F)N1CCCC(n2ccc(-c3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine?
The InChIKey is FHSQWNQRZQCFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c27-21-15-22(28)25(30)26(24(21)29)37(34,35)32-13-4-5-18(16-32)33-14-12-23(31-33)17-8-10-20(11-9-17)36-19-6-2-1-3-7-19/h1-3,6-12,14-15,18H,4-5,13,16H2.
What are the key properties of 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine?
3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine has a molecular weight of 531.53 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenoxyphenyl)pyrazol-1-yl]-1-(2,3,5,6-tetrafluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 175248692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).