[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate

C25H22F3NO3S — CID 59416696

IUPAC[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)C(C)(c1ccc(C#Cc2ccccn2)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO3S/c1-18(2)24(3,21-12-15-23(16-13-21)32-33(30,31)25(26,27)28)20-10-7-19(8-11-20)9-14-22-6-4-5-17-29-22/h4-8,10-13,15-18H,1-3H3
InChIKeyVEYHZGCTGSJJBY-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.67
Rot. Bonds5

About [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate

[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 59416696) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID59416696
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)C(C)(c1ccc(C#Cc2ccccn2)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO3S/c1-18(2)24(3,21-12-15-23(16-13-21)32-33(30,31)25(26,27)28)20-10-7-19(8-11-20)9-14-22-6-4-5-17-29-22/h4-8,10-13,15-18H,1-3H3
InChIKeyVEYHZGCTGSJJBY-UHFFFAOYSA-N
XLogP5.67
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid
CID 69377753
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 10740035
5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
CID 160567338
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
CID 67589903
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate
CID 89286436
methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate
CID 124584773
2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588629
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610407
N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-(2-pyridin-2-ylethynyl)pyridine-2-carboxamide
CID 72713853
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate (CID 59416696) is [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate is CC(C)C(C)(c1ccc(C#Cc2ccccn2)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is VEYHZGCTGSJJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-18(2)24(3,21-12-15-23(16-13-21)32-33(30,31)25(26,27)28)20-10-7-19(8-11-20)9-14-22-6-4-5-17-29-22/h4-8,10-13,15-18H,1-3H3.
What are the key properties of [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 473.52 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59416696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).