3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine

C20H30F3NO2S — CID 21048871

IUPAC3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine
SMILESCCC1CCCN(CCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H30F3NO2S/c1-4-16-8-6-12-24(15-16)13-7-11-19(2,3)27(25,26)18-10-5-9-17(14-18)20(21,22)23/h5,9-10,14,16H,4,6-8,11-13,15H2,1-3H3
InChIKeyMWBAYVQMAFWMEI-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.16
Rot. Bonds7

About 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine

3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine (PubChem CID 21048871) has the molecular formula C20H30F3NO2S and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine.

Molecular Properties

Compound Name3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine
PubChem CID21048871
Molecular FormulaC20H30F3NO2S
Molecular Weight405.53 g/mol
Exact Mass405.19
IUPAC Name3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine
SMILESCCC1CCCN(CCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H30F3NO2S/c1-4-16-8-6-12-24(15-16)13-7-11-19(2,3)27(25,26)18-10-5-9-17(14-18)20(21,22)23/h5,9-10,14,16H,4,6-8,11-13,15H2,1-3H3
InChIKeyMWBAYVQMAFWMEI-UHFFFAOYSA-N
XLogP5.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine?
The IUPAC name of 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine (CID 21048871) is 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine.
What is the SMILES notation for 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine?
The canonical SMILES for 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine is CCC1CCCN(CCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine?
The InChIKey is MWBAYVQMAFWMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO2S/c1-4-16-8-6-12-24(15-16)13-7-11-19(2,3)27(25,26)18-10-5-9-17(14-18)20(21,22)23/h5,9-10,14,16H,4,6-8,11-13,15H2,1-3H3.
What are the key properties of 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine?
3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine has a molecular weight of 405.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentyl]piperidine is sourced from PubChem (CID 21048871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).