3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one

C17H18F3NO3S — CID 3733260

IUPAC3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one
SMILESCC(C)C(=O)C(c1ccccc1)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C17H18F3NO3S/c1-12(2)16(22)15(13-6-4-3-5-7-13)14-8-10-21(11-9-14)25(23,24)17(18,19)20/h3-12,14-15H,1-2H3
InChIKeyMUSPMDSMCACYGY-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.80
Rot. Bonds5

About 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one

3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one (PubChem CID 3733260) has the molecular formula C17H18F3NO3S and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one
PubChem CID3733260
Molecular FormulaC17H18F3NO3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC Name3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one
SMILESCC(C)C(=O)C(c1ccccc1)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C17H18F3NO3S/c1-12(2)16(22)15(13-6-4-3-5-7-13)14-8-10-21(11-9-14)25(23,24)17(18,19)20/h3-12,14-15H,1-2H3
InChIKeyMUSPMDSMCACYGY-UHFFFAOYSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one?
The IUPAC name of 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one (CID 3733260) is 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one is CC(C)C(=O)C(c1ccccc1)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1.
What is the InChIKey of 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one?
The InChIKey is MUSPMDSMCACYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3S/c1-12(2)16(22)15(13-6-4-3-5-7-13)14-8-10-21(11-9-14)25(23,24)17(18,19)20/h3-12,14-15H,1-2H3.
What are the key properties of 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one?
3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one has a molecular weight of 373.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one is sourced from PubChem (CID 3733260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).