[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate

C14H10BrF4NO4S — CID 21035314

IUPAC[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(Br)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C14H10BrF4NO4S/c1-8-5-11(24-25(22,23)14(17,18)19)12(15)13(21)20(8)7-9-3-2-4-10(16)6-9/h2-6H,7H2,1H3
InChIKeyIDZSBRBEQBQBSE-UHFFFAOYSA-N
MW444.20 g/mol
LogP3.34
Rot. Bonds4

About [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate

[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 21035314) has the molecular formula C14H10BrF4NO4S and a molecular weight of 444.20 g/mol. Its IUPAC name is [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate
PubChem CID21035314
Molecular FormulaC14H10BrF4NO4S
Molecular Weight444.20 g/mol
Exact Mass442.95
IUPAC Name[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(Br)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C14H10BrF4NO4S/c1-8-5-11(24-25(22,23)14(17,18)19)12(15)13(21)20(8)7-9-3-2-4-10(16)6-9/h2-6H,7H2,1H3
InChIKeyIDZSBRBEQBQBSE-UHFFFAOYSA-N
XLogP3.34
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073345
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
CID 22050789
N-[[3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]-2-methoxyacetamide
CID 22050071
4-[[3-bromo-4-(2,4-difluorophenoxy)-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 22050923
1-benzyl-4-methoxy-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 122401259
1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
CID 24876064
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
3-bromo-1-[(3-fluorophenyl)methyl]-4-[(3-methylphenyl)methoxy]pyridin-2-one
CID 10287556
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
3-bromo-1-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
CID 11224847

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate (CID 21035314) is [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c(Br)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is IDZSBRBEQBQBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO4S/c1-8-5-11(24-25(22,23)14(17,18)19)12(15)13(21)20(8)7-9-3-2-4-10(16)6-9/h2-6H,7H2,1H3.
What are the key properties of [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate?
[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 444.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 21035314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).