5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one

C25H19F6N3O2 — CID 20791045

IUPAC5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one
SMILESCCOc1nc(C)cc2c1c(=O)cc(Nc1cccc(C(F)(F)F)c1)n2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F6N3O2/c1-3-36-23-22-19(10-14(2)32-23)34(18-9-5-7-16(12-18)25(29,30)31)21(13-20(22)35)33-17-8-4-6-15(11-17)24(26,27)28/h4-13,33H,3H2,1-2H3
InChIKeySBQZPABNVZOENX-UHFFFAOYSA-N
MW507.43 g/mol
LogP6.87
Rot. Bonds5

About 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one

5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one (PubChem CID 20791045) has the molecular formula C25H19F6N3O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one
PubChem CID20791045
Molecular FormulaC25H19F6N3O2
Molecular Weight507.43 g/mol
Exact Mass507.14
IUPAC Name5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one
SMILESCCOc1nc(C)cc2c1c(=O)cc(Nc1cccc(C(F)(F)F)c1)n2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F6N3O2/c1-3-36-23-22-19(10-14(2)32-23)34(18-9-5-7-16(12-18)25(29,30)31)21(13-20(22)35)33-17-8-4-6-15(11-17)24(26,27)28/h4-13,33H,3H2,1-2H3
InChIKeySBQZPABNVZOENX-UHFFFAOYSA-N
XLogP6.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one?
The IUPAC name of 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one (CID 20791045) is 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one?
The canonical SMILES for 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one is CCOc1nc(C)cc2c1c(=O)cc(Nc1cccc(C(F)(F)F)c1)n2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one?
The InChIKey is SBQZPABNVZOENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O2/c1-3-36-23-22-19(10-14(2)32-23)34(18-9-5-7-16(12-18)25(29,30)31)21(13-20(22)35)33-17-8-4-6-15(11-17)24(26,27)28/h4-13,33H,3H2,1-2H3.
What are the key properties of 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one?
5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one has a molecular weight of 507.43 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one is sourced from PubChem (CID 20791045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).