2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C24H18F5N3O3 — CID 20790387

IUPAC2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCOCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccc(F)cc3)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C24H18F5N3O3/c1-34-10-11-35-21-12-18(24(27,28)29)22-19(33)13-20(30-16-6-2-14(25)3-7-16)32(23(22)31-21)17-8-4-15(26)5-9-17/h2-9,12-13,30H,10-11H2,1H3
InChIKeyPSKUBNLPNDKEAY-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.45
Rot. Bonds7

About 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 20790387) has the molecular formula C24H18F5N3O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID20790387
Molecular FormulaC24H18F5N3O3
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCOCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccc(F)cc3)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C24H18F5N3O3/c1-34-10-11-35-21-12-18(24(27,28)29)22-19(33)13-20(30-16-6-2-14(25)3-7-16)32(23(22)31-21)17-8-4-15(26)5-9-17/h2-9,12-13,30H,10-11H2,1H3
InChIKeyPSKUBNLPNDKEAY-UHFFFAOYSA-N
XLogP5.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 20790387) is 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one is COCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccc(F)cc3)n(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is PSKUBNLPNDKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O3/c1-34-10-11-35-21-12-18(24(27,28)29)22-19(33)13-20(30-16-6-2-14(25)3-7-16)32(23(22)31-21)17-8-4-15(26)5-9-17/h2-9,12-13,30H,10-11H2,1H3.
What are the key properties of 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 491.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-1-(4-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 20790387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).