1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one

C23H15F5N2O — CID 44609625

IUPAC1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESCc1ccc(Cn2nc(-c3cccc(C(F)(F)F)c3F)c(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C23H15F5N2O/c1-13-9-10-14(18(24)11-13)12-30-19-8-3-2-5-15(19)22(31)21(29-30)16-6-4-7-17(20(16)25)23(26,27)28/h2-11H,12H2,1H3
InChIKeyTXNBLBNREJDWOQ-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.72
Rot. Bonds3

About 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one

1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one (PubChem CID 44609625) has the molecular formula C23H15F5N2O and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
PubChem CID44609625
Molecular FormulaC23H15F5N2O
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESCc1ccc(Cn2nc(-c3cccc(C(F)(F)F)c3F)c(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C23H15F5N2O/c1-13-9-10-14(18(24)11-13)12-30-19-8-3-2-5-15(19)22(31)21(29-30)16-6-4-7-17(20(16)25)23(26,27)28/h2-11H,12H2,1H3
InChIKeyTXNBLBNREJDWOQ-UHFFFAOYSA-N
XLogP5.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
The IUPAC name of 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one (CID 44609625) is 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
The canonical SMILES for 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one is Cc1ccc(Cn2nc(-c3cccc(C(F)(F)F)c3F)c(=O)c3ccccc32)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
The InChIKey is TXNBLBNREJDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O/c1-13-9-10-14(18(24)11-13)12-30-19-8-3-2-5-15(19)22(31)21(29-30)16-6-4-7-17(20(16)25)23(26,27)28/h2-11H,12H2,1H3.
What are the key properties of 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one?
1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one has a molecular weight of 430.38 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one is sourced from PubChem (CID 44609625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).