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

C22H13F5N2O2 — CID 44610403

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H13F5N2O2/c23-15-8-5-14(18(24)11-15)12-29-19-4-2-1-3-17(19)21(30)20(28-29)13-6-9-16(10-7-13)31-22(25,26)27/h1-11H,12H2
InChIKeyOPQCDHPZFVADQX-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.29
Rot. Bonds4

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

1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one (PubChem CID 44610403) has the molecular formula C22H13F5N2O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one
PubChem CID44610403
Molecular FormulaC22H13F5N2O2
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H13F5N2O2/c23-15-8-5-14(18(24)11-15)12-29-19-4-2-1-3-17(19)21(30)20(28-29)13-6-9-16(10-7-13)31-22(25,26)27/h1-11H,12H2
InChIKeyOPQCDHPZFVADQX-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one (CID 44610403) is 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one is O=c1c(-c2ccc(OC(F)(F)F)cc2)nn(Cc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one?
The InChIKey is OPQCDHPZFVADQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O2/c23-15-8-5-14(18(24)11-15)12-29-19-4-2-1-3-17(19)21(30)20(28-29)13-6-9-16(10-7-13)31-22(25,26)27/h1-11H,12H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one has a molecular weight of 432.35 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one is sourced from PubChem (CID 44610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).