1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one

C22H14F4N2O — CID 44609777

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H14F4N2O/c23-17-10-8-14(9-11-17)13-28-19-7-2-1-6-18(19)21(29)20(27-28)15-4-3-5-16(12-15)22(24,25)26/h1-12H,13H2
InChIKeyFQPPMBJACKMEMN-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.27
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one

1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one (PubChem CID 44609777) has the molecular formula C22H14F4N2O and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
PubChem CID44609777
Molecular FormulaC22H14F4N2O
Molecular Weight398.36 g/mol
Exact Mass398.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H14F4N2O/c23-17-10-8-14(9-11-17)13-28-19-7-2-1-6-18(19)21(29)20(27-28)15-4-3-5-16(12-15)22(24,25)26/h1-12H,13H2
InChIKeyFQPPMBJACKMEMN-UHFFFAOYSA-N
XLogP5.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one (CID 44609777) is 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one is O=c1c(-c2cccc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The InChIKey is FQPPMBJACKMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O/c23-17-10-8-14(9-11-17)13-28-19-7-2-1-6-18(19)21(29)20(27-28)15-4-3-5-16(12-15)22(24,25)26/h1-12H,13H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one has a molecular weight of 398.36 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one is sourced from PubChem (CID 44609777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).