3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one

C24H15ClF4N2O3 — CID 134257445

IUPAC3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one
SMILESCC(=O)c1c(-c2ccc(OC(F)(F)F)c(-c3ncc(F)cc3C)c2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H15ClF4N2O3/c1-11-7-15(26)10-30-22(11)17-8-13(3-6-19(17)34-24(27,28)29)21-16-9-14(25)4-5-18(16)31-23(33)20(21)12(2)32/h3-10H,1-2H3,(H,31,33)
InChIKeyXMFZOVDZFQXNLO-UHFFFAOYSA-N
MW490.84 g/mol
LogP6.46
Rot. Bonds4

About 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one

3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one (PubChem CID 134257445) has the molecular formula C24H15ClF4N2O3 and a molecular weight of 490.84 g/mol. Its IUPAC name is 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one
PubChem CID134257445
Molecular FormulaC24H15ClF4N2O3
Molecular Weight490.84 g/mol
Exact Mass490.07
IUPAC Name3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one
SMILESCC(=O)c1c(-c2ccc(OC(F)(F)F)c(-c3ncc(F)cc3C)c2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H15ClF4N2O3/c1-11-7-15(26)10-30-22(11)17-8-13(3-6-19(17)34-24(27,28)29)21-16-9-14(25)4-5-18(16)31-23(33)20(21)12(2)32/h3-10H,1-2H3,(H,31,33)
InChIKeyXMFZOVDZFQXNLO-UHFFFAOYSA-N
XLogP6.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
The IUPAC name of 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one (CID 134257445) is 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
The canonical SMILES for 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one is CC(=O)c1c(-c2ccc(OC(F)(F)F)c(-c3ncc(F)cc3C)c2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
The InChIKey is XMFZOVDZFQXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N2O3/c1-11-7-15(26)10-30-22(11)17-8-13(3-6-19(17)34-24(27,28)29)21-16-9-14(25)4-5-18(16)31-23(33)20(21)12(2)32/h3-10H,1-2H3,(H,31,33).
What are the key properties of 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one has a molecular weight of 490.84 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-chloro-4-[3-(5-fluoro-3-methyl-2-pyridinyl)-4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one is sourced from PubChem (CID 134257445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).