N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H30F3N5O2 — CID 59833794

About N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833794) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59833794
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(NCCCN(C)C)cc2n(C)c1=O
• InChI: InChI=1S/C29H30F3N5O2/c1-18-9-10-22(35-27(38)19-7-5-8-21(13-19)29(30,31)32)15-23(18)24-14-20-17-34-26(33-11-6-12-36(2)3)16-25(20)37(4)28(24)39/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,33,34)(H,35,38)
• InChIKey: BHWBASLTXOQOEY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 59833794) is N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(NCCCN(C)C)cc2n(C)c1=O.

What is the InChIKey of N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BHWBASLTXOQOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-18-9-10-22(35-27(38)19-7-5-8-21(13-19)29(30,31)32)15-23(18)24-14-20-17-34-26(33-11-6-12-36(2)3)16-25(20)37(4)28(24)39/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,33,34)(H,35,38).

What are the key properties of N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 537.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).