2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C26H16F4N4O2 — CID 58168169

About 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58168169) has the molecular formula C26H16F4N4O2 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58168169
• Molecular Formula: C26H16F4N4O2
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.12
• IUPAC Name: 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C26H16F4N4O2/c27-22-18(6-3-7-19(22)26(28,29)30)25(36)33-15-10-8-14(9-11-15)32-20-12-13-31-23-21(20)16-4-1-2-5-17(16)24(35)34-23/h1-13H,(H,33,36)(H2,31,32,34,35)
• InChIKey: WPASUZBJIGBQSX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58168169) is 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WPASUZBJIGBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O2/c27-22-18(6-3-7-19(22)26(28,29)30)25(36)33-15-10-8-14(9-11-15)32-20-12-13-31-23-21(20)16-4-1-2-5-17(16)24(35)34-23/h1-13H,(H,33,36)(H2,31,32,34,35).

What are the key properties of 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 492.43 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58168169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).