5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

C24H17F4NO3S — CID 155552941

IUPAC5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C24H17F4NO3S/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)33(31,32)24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
InChIKeyWZCZKWORCIYRGI-UHFFFAOYSA-N
MW475.46 g/mol
LogP5.53
Rot. Bonds4

About 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 155552941) has the molecular formula C24H17F4NO3S and a molecular weight of 475.46 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID155552941
Molecular FormulaC24H17F4NO3S
Molecular Weight475.46 g/mol
Exact Mass475.09
IUPAC Name5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C24H17F4NO3S/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)33(31,32)24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
InChIKeyWZCZKWORCIYRGI-UHFFFAOYSA-N
XLogP5.53
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 155552941) is 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is WZCZKWORCIYRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO3S/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)33(31,32)24(26,27)28/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 475.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 155552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).