6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one

C17H19F3N4O3S — CID 175967382

IUPAC6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one
SMILESCCS(=O)(=O)N1CCN(c2cccc(=O)n2-c2ccncc2)C(C(F)(F)F)C1
InChIInChI=1S/C17H19F3N4O3S/c1-2-28(26,27)22-10-11-23(14(12-22)17(18,19)20)15-4-3-5-16(25)24(15)13-6-8-21-9-7-13/h3-9,14H,2,10-12H2,1H3
InChIKeyMIBMHOMATYADPE-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.64
Rot. Bonds4

About 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one

6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one (PubChem CID 175967382) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one.

Molecular Properties

Compound Name6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one
PubChem CID175967382
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one
SMILESCCS(=O)(=O)N1CCN(c2cccc(=O)n2-c2ccncc2)C(C(F)(F)F)C1
InChIInChI=1S/C17H19F3N4O3S/c1-2-28(26,27)22-10-11-23(14(12-22)17(18,19)20)15-4-3-5-16(25)24(15)13-6-8-21-9-7-13/h3-9,14H,2,10-12H2,1H3
InChIKeyMIBMHOMATYADPE-UHFFFAOYSA-N
XLogP1.64
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one?
The IUPAC name of 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one (CID 175967382) is 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one.
What is the SMILES notation for 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one?
The canonical SMILES for 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one is CCS(=O)(=O)N1CCN(c2cccc(=O)n2-c2ccncc2)C(C(F)(F)F)C1.
What is the InChIKey of 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one?
The InChIKey is MIBMHOMATYADPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-2-28(26,27)22-10-11-23(14(12-22)17(18,19)20)15-4-3-5-16(25)24(15)13-6-8-21-9-7-13/h3-9,14H,2,10-12H2,1H3.
What are the key properties of 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one?
6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one has a molecular weight of 416.43 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]-1-pyridin-4-ylpyridin-2-one is sourced from PubChem (CID 175967382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).