(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

C22H25F3N2O3S — CID 58211441

IUPAC(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C22H25F3N2O3S/c1-3-16-11-10-15(2)27(13-16)21(28)20-9-5-7-18(26-20)14-31(29,30)19-8-4-6-17(12-19)22(23,24)25/h4-9,12,15-16H,3,10-11,13-14H2,1-2H3
InChIKeyNDWHVOAIFKODQN-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.72
Rot. Bonds5

About (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211441) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211441
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C22H25F3N2O3S/c1-3-16-11-10-15(2)27(13-16)21(28)20-9-5-7-18(26-20)14-31(29,30)19-8-4-6-17(12-19)22(23,24)25/h4-9,12,15-16H,3,10-11,13-14H2,1-2H3
InChIKeyNDWHVOAIFKODQN-UHFFFAOYSA-N
XLogP4.72
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (CID 58211441) is (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is NDWHVOAIFKODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-3-16-11-10-15(2)27(13-16)21(28)20-9-5-7-18(26-20)14-31(29,30)19-8-4-6-17(12-19)22(23,24)25/h4-9,12,15-16H,3,10-11,13-14H2,1-2H3.
What are the key properties of (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 454.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).