1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one

C22H13F5N2O — CID 44609312

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H13F5N2O/c23-16-9-8-14(18(24)11-16)12-29-19-7-2-1-6-17(19)21(30)20(28-29)13-4-3-5-15(10-13)22(25,26)27/h1-11H,12H2
InChIKeyRJVYIPPDZIYIBM-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.41
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one (PubChem CID 44609312) has the molecular formula C22H13F5N2O and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
PubChem CID44609312
Molecular FormulaC22H13F5N2O
Molecular Weight416.35 g/mol
Exact Mass416.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H13F5N2O/c23-16-9-8-14(18(24)11-16)12-29-19-7-2-1-6-17(19)21(30)20(28-29)13-4-3-5-15(10-13)22(25,26)27/h1-11H,12H2
InChIKeyRJVYIPPDZIYIBM-UHFFFAOYSA-N
XLogP5.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one (CID 44609312) is 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one is O=c1c(-c2cccc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The InChIKey is RJVYIPPDZIYIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O/c23-16-9-8-14(18(24)11-16)12-29-19-7-2-1-6-17(19)21(30)20(28-29)13-4-3-5-15(10-13)22(25,26)27/h1-11H,12H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one has a molecular weight of 416.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one is sourced from PubChem (CID 44609312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).