9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C26H15F6N3O — CID 155249694

IUPAC9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3c2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H15F6N3O/c27-25(28,29)16-5-7-18(8-6-16)34-19-9-10-22-21(13-19)24-15(14-33-22)4-11-23(36)35(24)20-3-1-2-17(12-20)26(30,31)32/h1-14,34H
InChIKeyMBJHRVFBSWUSJQ-UHFFFAOYSA-N
MW499.41 g/mol
LogP7.32
Rot. Bonds3

About 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155249694) has the molecular formula C26H15F6N3O and a molecular weight of 499.41 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155249694
Molecular FormulaC26H15F6N3O
Molecular Weight499.41 g/mol
Exact Mass499.11
IUPAC Name9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3c2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H15F6N3O/c27-25(28,29)16-5-7-18(8-6-16)34-19-9-10-22-21(13-19)24-15(14-33-22)4-11-23(36)35(24)20-3-1-2-17(12-20)26(30,31)32/h1-14,34H
InChIKeyMBJHRVFBSWUSJQ-UHFFFAOYSA-N
XLogP7.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 51358113
9-(2-oxo-1,3-dihydroinden-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 164965689
10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 151378917
2-(2-aminopyrimidin-5-yl)-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71112303
2-[6-(methylamino)-3-pyridinyl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 135267110
9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525099
2-(6-amino-3-pyridinyl)-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71112281
2-(1,3-thiazol-5-yl)-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71112670
9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
CID 155733846
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 127048030
1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane
CID 144611338
1-(4-fluorophenyl)-9-methylbenzo[h][1,6]naphthyridin-2-one
CID 118148099

Frequently Asked Questions

What is the IUPAC name of 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 155249694) is 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3c2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is MBJHRVFBSWUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F6N3O/c27-25(28,29)16-5-7-18(8-6-16)34-19-9-10-22-21(13-19)24-15(14-33-22)4-11-23(36)35(24)20-3-1-2-17(12-20)26(30,31)32/h1-14,34H.
What are the key properties of 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 499.41 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155249694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).