7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C22H14F4N2O2 — CID 67617142

IUPAC7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C22H14F4N2O2/c1-12-20(28-19-10-15(23)5-8-17(19)21(12)29)14-4-9-18(27-11-14)13-2-6-16(7-3-13)30-22(24,25)26/h2-11H,1H3,(H,28,29)
InChIKeyWFGFVNYYIDPQKW-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.60
Rot. Bonds3

About 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 67617142) has the molecular formula C22H14F4N2O2 and a molecular weight of 414.36 g/mol. Its IUPAC name is 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID67617142
Molecular FormulaC22H14F4N2O2
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C22H14F4N2O2/c1-12-20(28-19-10-15(23)5-8-17(19)21(12)29)14-4-9-18(27-11-14)13-2-6-16(7-3-13)30-22(24,25)26/h2-11H,1H3,(H,28,29)
InChIKeyWFGFVNYYIDPQKW-UHFFFAOYSA-N
XLogP5.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 67617142) is 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is WFGFVNYYIDPQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O2/c1-12-20(28-19-10-15(23)5-8-17(19)21(12)29)14-4-9-18(27-11-14)13-2-6-16(7-3-13)30-22(24,25)26/h2-11H,1H3,(H,28,29).
What are the key properties of 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 414.36 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 67617142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).