methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate

C25H18F3N3O3 — CID 20791186

IUPACmethyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H18F3N3O3/c1-34-22(33)13-12-17-14-19(25(26,27)28)23-20(32)15-21(29-16-8-4-2-5-9-16)31(24(23)30-17)18-10-6-3-7-11-18/h2-15,29H,1H3/b13-12+
InChIKeyANPJOBXVUVWGBG-OUKQBFOZSA-N
MW465.43 g/mol
LogP5.33
Rot. Bonds5

About methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate

methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate (PubChem CID 20791186) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate
PubChem CID20791186
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC Namemethyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H18F3N3O3/c1-34-22(33)13-12-17-14-19(25(26,27)28)23-20(32)15-21(29-16-8-4-2-5-9-16)31(24(23)30-17)18-10-6-3-7-11-18/h2-15,29H,1H3/b13-12+
InChIKeyANPJOBXVUVWGBG-OUKQBFOZSA-N
XLogP5.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate (CID 20791186) is methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.
What is the InChIKey of methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate?
The InChIKey is ANPJOBXVUVWGBG-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c1-34-22(33)13-12-17-14-19(25(26,27)28)23-20(32)15-21(29-16-8-4-2-5-9-16)31(24(23)30-17)18-10-6-3-7-11-18/h2-15,29H,1H3/b13-12+.
What are the key properties of methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate?
methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate has a molecular weight of 465.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 20791186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).