4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine

C12H17F4N3O2S — CID 122424293

IUPAC4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCNCC1
InChIInChI=1S/C12H17F4N3O2S/c1-11(13,8-3-5-17-6-4-8)22(20,21)10-7-9(12(14,15)16)18-19(10)2/h7-8,17H,3-6H2,1-2H3/t11-/m1/s1
InChIKeyAPIOERMHVUWDBF-LLVKDONJSA-N
MW343.35 g/mol
LogP1.90
Rot. Bonds3

About 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine

4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine (PubChem CID 122424293) has the molecular formula C12H17F4N3O2S and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine.

Molecular Properties

Compound Name4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
PubChem CID122424293
Molecular FormulaC12H17F4N3O2S
Molecular Weight343.35 g/mol
Exact Mass343.10
IUPAC Name4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCNCC1
InChIInChI=1S/C12H17F4N3O2S/c1-11(13,8-3-5-17-6-4-8)22(20,21)10-7-9(12(14,15)16)18-19(10)2/h7-8,17H,3-6H2,1-2H3/t11-/m1/s1
InChIKeyAPIOERMHVUWDBF-LLVKDONJSA-N
XLogP1.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
The IUPAC name of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine (CID 122424293) is 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine.
What is the SMILES notation for 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
The canonical SMILES for 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCNCC1.
What is the InChIKey of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
The InChIKey is APIOERMHVUWDBF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17F4N3O2S/c1-11(13,8-3-5-17-6-4-8)22(20,21)10-7-9(12(14,15)16)18-19(10)2/h7-8,17H,3-6H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine has a molecular weight of 343.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine is sourced from PubChem (CID 122424293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).