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

C22H15F3N2O2 — CID 127038431

IUPAC3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H15F3N2O2/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)19-11-8-15(12-26-19)14-6-9-16(10-7-14)29-22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyACSXWHBDABVMLZ-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.46
Rot. Bonds3

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

3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one (PubChem CID 127038431) has the molecular formula C22H15F3N2O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one
PubChem CID127038431
Molecular FormulaC22H15F3N2O2
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Name3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H15F3N2O2/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)19-11-8-15(12-26-19)14-6-9-16(10-7-14)29-22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyACSXWHBDABVMLZ-UHFFFAOYSA-N
XLogP5.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one (CID 127038431) is 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one is Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one?
The InChIKey is ACSXWHBDABVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)19-11-8-15(12-26-19)14-6-9-16(10-7-14)29-22(23,24)25/h2-12H,1H3,(H,27,28).
What are the key properties of 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one?
3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one has a molecular weight of 396.37 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 127038431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).