(4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

C20H21F3N2O3S — CID 58211161

IUPAC(4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C20H21F3N2O3S/c1-14-9-11-25(12-10-14)19(26)17-7-4-5-15(24-17)13-29(27,28)18-8-3-2-6-16(18)20(21,22)23/h2-8,14H,9-13H2,1H3
InChIKeyPNJGWUKDVRMCGY-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.95
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211161) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211161
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C20H21F3N2O3S/c1-14-9-11-25(12-10-14)19(26)17-7-4-5-15(24-17)13-29(27,28)18-8-3-2-6-16(18)20(21,22)23/h2-8,14H,9-13H2,1H3
InChIKeyPNJGWUKDVRMCGY-UHFFFAOYSA-N
XLogP3.95
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (CID 58211161) is (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is PNJGWUKDVRMCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-14-9-11-25(12-10-14)19(26)17-7-4-5-15(24-17)13-29(27,28)18-8-3-2-6-16(18)20(21,22)23/h2-8,14H,9-13H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 426.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).