1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one

C26H24F3NO3S — CID 163732417

IUPAC1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one
SMILESC=CCCC(C)C(=O)c1cc(C)c(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C26H24F3NO3S/c1-4-5-6-16(2)25(31)24-13-17(3)22(15-30-24)26(21-14-19(28)9-12-23(21)29)34(32,33)20-10-7-18(27)8-11-20/h4,7-16,26H,1,5-6H2,2-3H3
InChIKeyLASUCZKOYWZOFN-UHFFFAOYSA-N
MW487.54 g/mol
LogP6.16
Rot. Bonds9

About 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one

1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one (PubChem CID 163732417) has the molecular formula C26H24F3NO3S and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one
PubChem CID163732417
Molecular FormulaC26H24F3NO3S
Molecular Weight487.54 g/mol
Exact Mass487.14
IUPAC Name1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one
SMILESC=CCCC(C)C(=O)c1cc(C)c(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C26H24F3NO3S/c1-4-5-6-16(2)25(31)24-13-17(3)22(15-30-24)26(21-14-19(28)9-12-23(21)29)34(32,33)20-10-7-18(27)8-11-20/h4,7-16,26H,1,5-6H2,2-3H3
InChIKeyLASUCZKOYWZOFN-UHFFFAOYSA-N
XLogP6.16
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one (CID 163732417) is 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one is C=CCCC(C)C(=O)c1cc(C)c(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one?
The InChIKey is LASUCZKOYWZOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3S/c1-4-5-6-16(2)25(31)24-13-17(3)22(15-30-24)26(21-14-19(28)9-12-23(21)29)34(32,33)20-10-7-18(27)8-11-20/h4,7-16,26H,1,5-6H2,2-3H3.
What are the key properties of 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one?
1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one has a molecular weight of 487.54 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one is sourced from PubChem (CID 163732417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).