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

C17H12F3IN2O3S — CID 59268875

IUPAC2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2ccccc2I)C1
InChIInChI=1S/C17H12F3IN2O3S/c18-17(19,20)16-6-5-12(10-22-16)27(25,26)23-8-7-11(24)9-15(23)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2
InChIKeyMNEPVKJZKVPQAG-UHFFFAOYSA-N
MW508.26 g/mol
LogP3.92
Rot. Bonds3

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

2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (PubChem CID 59268875) has the molecular formula C17H12F3IN2O3S and a molecular weight of 508.26 g/mol. Its IUPAC name is 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
PubChem CID59268875
Molecular FormulaC17H12F3IN2O3S
Molecular Weight508.26 g/mol
Exact Mass507.96
IUPAC Name2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2ccccc2I)C1
InChIInChI=1S/C17H12F3IN2O3S/c18-17(19,20)16-6-5-12(10-22-16)27(25,26)23-8-7-11(24)9-15(23)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2
InChIKeyMNEPVKJZKVPQAG-UHFFFAOYSA-N
XLogP3.92
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The IUPAC name of 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (CID 59268875) is 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-(2-iodophenyl)-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(c2ccccc2I)C1.
What is the InChIKey of 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The InChIKey is MNEPVKJZKVPQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3IN2O3S/c18-17(19,20)16-6-5-12(10-22-16)27(25,26)23-8-7-11(24)9-15(23)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2.
What are the key properties of 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one has a molecular weight of 508.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 59268875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).