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

C18H22F3N3O3S — CID 71781254

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESCc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H22F3N3O3S/c1-13-11-14(2)24(22-13)12-15-7-9-23(10-8-15)28(25,26)17-5-3-16(4-6-17)27-18(19,20)21/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyMDSHBDLSDCVSRA-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.50
Rot. Bonds5

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

4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (PubChem CID 71781254) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
PubChem CID71781254
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESCc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H22F3N3O3S/c1-13-11-14(2)24(22-13)12-15-7-9-23(10-8-15)28(25,26)17-5-3-16(4-6-17)27-18(19,20)21/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyMDSHBDLSDCVSRA-UHFFFAOYSA-N
XLogP3.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (CID 71781254) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is Cc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The InChIKey is MDSHBDLSDCVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-13-11-14(2)24(22-13)12-15-7-9-23(10-8-15)28(25,26)17-5-3-16(4-6-17)27-18(19,20)21/h3-6,11,15H,7-10,12H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine has a molecular weight of 417.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 71781254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).