2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one

C17H11Br2F3N2O3S — CID 68526830

IUPAC2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cc(Br)ccc2Br)C1
InChIInChI=1S/C17H11Br2F3N2O3S/c18-10-1-3-14(19)13(7-10)15-8-11(25)5-6-24(15)28(26,27)12-2-4-16(23-9-12)17(20,21)22/h1-7,9,15H,8H2
InChIKeyMCLORTRDZYXAAJ-UHFFFAOYSA-N
MW540.16 g/mol
LogP4.84
Rot. Bonds3

About 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one

2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (PubChem CID 68526830) has the molecular formula C17H11Br2F3N2O3S and a molecular weight of 540.16 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
PubChem CID68526830
Molecular FormulaC17H11Br2F3N2O3S
Molecular Weight540.16 g/mol
Exact Mass537.88
IUPAC Name2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cc(Br)ccc2Br)C1
InChIInChI=1S/C17H11Br2F3N2O3S/c18-10-1-3-14(19)13(7-10)15-8-11(25)5-6-24(15)28(26,27)12-2-4-16(23-9-12)17(20,21)22/h1-7,9,15H,8H2
InChIKeyMCLORTRDZYXAAJ-UHFFFAOYSA-N
XLogP4.84
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.16
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The IUPAC name of 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (CID 68526830) is 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is O=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cc(Br)ccc2Br)C1.
What is the InChIKey of 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The InChIKey is MCLORTRDZYXAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2F3N2O3S/c18-10-1-3-14(19)13(7-10)15-8-11(25)5-6-24(15)28(26,27)12-2-4-16(23-9-12)17(20,21)22/h1-7,9,15H,8H2.
What are the key properties of 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one has a molecular weight of 540.16 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 68526830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).