4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine

C19H27F3N2O2S — CID 46287332

IUPAC4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine
SMILESCC1CCN(CC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H27F3N2O2S/c1-15-5-9-23(10-6-15)14-16-7-11-24(12-8-16)27(25,26)18-4-2-3-17(13-18)19(20,21)22/h2-4,13,15-16H,5-12,14H2,1H3
InChIKeyDELYEIHMYJUCMS-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.84
Rot. Bonds4

About 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine

4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine (PubChem CID 46287332) has the molecular formula C19H27F3N2O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine
PubChem CID46287332
Molecular FormulaC19H27F3N2O2S
Molecular Weight404.50 g/mol
Exact Mass404.17
IUPAC Name4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine
SMILESCC1CCN(CC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H27F3N2O2S/c1-15-5-9-23(10-6-15)14-16-7-11-24(12-8-16)27(25,26)18-4-2-3-17(13-18)19(20,21)22/h2-4,13,15-16H,5-12,14H2,1H3
InChIKeyDELYEIHMYJUCMS-UHFFFAOYSA-N
XLogP3.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine?
The IUPAC name of 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine (CID 46287332) is 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine.
What is the SMILES notation for 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine?
The canonical SMILES for 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine is CC1CCN(CC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine?
The InChIKey is DELYEIHMYJUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2S/c1-15-5-9-23(10-6-15)14-16-7-11-24(12-8-16)27(25,26)18-4-2-3-17(13-18)19(20,21)22/h2-4,13,15-16H,5-12,14H2,1H3.
What are the key properties of 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine?
4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine has a molecular weight of 404.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]piperidine is sourced from PubChem (CID 46287332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).