(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

C21H23F3N2O3S — CID 58210568

IUPAC(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N2O3S/c1-2-17-9-3-4-12-26(17)20(27)19-11-6-8-16(25-19)14-30(28,29)18-10-5-7-15(13-18)21(22,23)24/h5-8,10-11,13,17H,2-4,9,12,14H2,1H3
InChIKeyORKRAJDLHSUVSE-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.48
Rot. Bonds5

About (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58210568) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58210568
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N2O3S/c1-2-17-9-3-4-12-26(17)20(27)19-11-6-8-16(25-19)14-30(28,29)18-10-5-7-15(13-18)21(22,23)24/h5-8,10-11,13,17H,2-4,9,12,14H2,1H3
InChIKeyORKRAJDLHSUVSE-UHFFFAOYSA-N
XLogP4.48
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]ethanone
CID 143311241
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
(2-ethylpiperidin-1-yl)-[6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109333892
(2-ethylpiperidin-1-yl)-[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]methanone
CID 58210556
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254
(2-ethylpiperidin-1-yl)-(6-hydrazinyl-2-pyridinyl)methanone
CID 62242086
N-ethyl-6-(2-ethylpiperidine-1-carbonyl)-N-phenylpyridine-2-carboxamide
CID 109099642
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 58211679
N-(2,6-dimethylphenyl)-6-(2-ethylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109099638
6-(2-ethylpiperidine-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109098541
N-[[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073456
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798

Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (CID 58210568) is (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is CCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is ORKRAJDLHSUVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-2-17-9-3-4-12-26(17)20(27)19-11-6-8-16(25-19)14-30(28,29)18-10-5-7-15(13-18)21(22,23)24/h5-8,10-11,13,17H,2-4,9,12,14H2,1H3.
What are the key properties of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 440.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).