[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone

C22H22F6N2O5S2 — CID 25256086

IUPAC[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
SMILESCC(C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O5S2/c1-13(37(34,35)17-5-3-4-15(10-17)21(23,24)25)14-6-8-30(9-7-14)20(31)19-18(36(2,32)33)11-16(12-29-19)22(26,27)28/h3-5,10-14H,6-9H2,1-2H3
InChIKeyXLGFGIICXNIGHU-UHFFFAOYSA-N
MW572.55 g/mol
LogP4.24
Rot. Bonds5

About [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone

[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone (PubChem CID 25256086) has the molecular formula C22H22F6N2O5S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
PubChem CID25256086
Molecular FormulaC22H22F6N2O5S2
Molecular Weight572.55 g/mol
Exact Mass572.09
IUPAC Name[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
SMILESCC(C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O5S2/c1-13(37(34,35)17-5-3-4-15(10-17)21(23,24)25)14-6-8-30(9-7-14)20(31)19-18(36(2,32)33)11-16(12-29-19)22(26,27)28/h3-5,10-14H,6-9H2,1-2H3
InChIKeyXLGFGIICXNIGHU-UHFFFAOYSA-N
XLogP4.24
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
The IUPAC name of [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone (CID 25256086) is [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone is CC(C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
The InChIKey is XLGFGIICXNIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O5S2/c1-13(37(34,35)17-5-3-4-15(10-17)21(23,24)25)14-6-8-30(9-7-14)20(31)19-18(36(2,32)33)11-16(12-29-19)22(26,27)28/h3-5,10-14H,6-9H2,1-2H3.
What are the key properties of [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone has a molecular weight of 572.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 25256086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).