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

C25H17F3N4O — CID 155249690

IUPAC9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c1
InChIInChI=1S/C25H17F3N4O/c26-25(27,28)16-3-1-6-20(11-16)32-23(33)10-7-15-14-30-22-9-8-19(13-21(22)24(15)32)31-18-5-2-4-17(29)12-18/h1-14,31H,29H2
InChIKeyCHMDWMXOMWEGJQ-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.88
Rot. Bonds3

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

9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155249690) has the molecular formula C25H17F3N4O and a molecular weight of 446.43 g/mol. Its IUPAC name is 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155249690
Molecular FormulaC25H17F3N4O
Molecular Weight446.43 g/mol
Exact Mass446.14
IUPAC Name9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESNc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c1
InChIInChI=1S/C25H17F3N4O/c26-25(27,28)16-3-1-6-20(11-16)32-23(33)10-7-15-14-30-22-9-8-19(13-21(22)24(15)32)31-18-5-2-4-17(29)12-18/h1-14,31H,29H2
InChIKeyCHMDWMXOMWEGJQ-UHFFFAOYSA-N
XLogP5.88
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(3-aminoanilino)-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

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 155249690) is 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Nc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c1.
What is the InChIKey of 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is CHMDWMXOMWEGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O/c26-25(27,28)16-3-1-6-20(11-16)32-23(33)10-7-15-14-30-22-9-8-19(13-21(22)24(15)32)31-18-5-2-4-17(29)12-18/h1-14,31H,29H2.
What are the key properties of 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 446.43 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminoanilino)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155249690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).