2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one

C23H15BrF4N2O3S — CID 71552929

IUPAC2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cccc(-c3ccc(F)cc3)c2Br)C1
InChIInChI=1S/C23H15BrF4N2O3S/c24-22-18(14-4-6-15(25)7-5-14)2-1-3-19(22)20-12-16(31)10-11-30(20)34(32,33)17-8-9-21(29-13-17)23(26,27)28/h1-11,13,20H,12H2
InChIKeyCJJOWJQPTCEIET-UHFFFAOYSA-N
MW555.35 g/mol
LogP5.89
Rot. Bonds4

About 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one

2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (PubChem CID 71552929) has the molecular formula C23H15BrF4N2O3S and a molecular weight of 555.35 g/mol. Its IUPAC name is 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
PubChem CID71552929
Molecular FormulaC23H15BrF4N2O3S
Molecular Weight555.35 g/mol
Exact Mass553.99
IUPAC Name2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cccc(-c3ccc(F)cc3)c2Br)C1
InChIInChI=1S/C23H15BrF4N2O3S/c24-22-18(14-4-6-15(25)7-5-14)2-1-3-19(22)20-12-16(31)10-11-30(20)34(32,33)17-8-9-21(29-13-17)23(26,27)28/h1-11,13,20H,12H2
InChIKeyCJJOWJQPTCEIET-UHFFFAOYSA-N
XLogP5.89
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.35
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The IUPAC name of 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (CID 71552929) is 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-[2-bromo-3-(4-fluorophenyl)phenyl]-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(c2cccc(-c3ccc(F)cc3)c2Br)C1.
What is the InChIKey of 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The InChIKey is CJJOWJQPTCEIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF4N2O3S/c24-22-18(14-4-6-15(25)7-5-14)2-1-3-19(22)20-12-16(31)10-11-30(20)34(32,33)17-8-9-21(29-13-17)23(26,27)28/h1-11,13,20H,12H2.
What are the key properties of 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one has a molecular weight of 555.35 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(4-fluorophenyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 71552929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).