7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

C24H17F4NOS — CID 155514600

IUPAC7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(SC(F)(F)F)cc3)cc2)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C24H17F4NOS/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyQCVLNUATFGXKMU-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.85
Rot. Bonds4

About 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 155514600) has the molecular formula C24H17F4NOS and a molecular weight of 443.47 g/mol. Its IUPAC name is 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID155514600
Molecular FormulaC24H17F4NOS
Molecular Weight443.47 g/mol
Exact Mass443.10
IUPAC Name7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(SC(F)(F)F)cc3)cc2)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C24H17F4NOS/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyQCVLNUATFGXKMU-UHFFFAOYSA-N
XLogP6.85
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 155514600) is 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(SC(F)(F)F)cc3)cc2)[nH]c2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is QCVLNUATFGXKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NOS/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30).
What are the key properties of 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 443.47 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 155514600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).