(3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate

C28H32F3N7O5 — CID 169052308

About (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate

(3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate (PubChem CID 169052308) has the molecular formula C28H32F3N7O5 and a molecular weight of 603.60 g/mol. Its IUPAC name is (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate
• PubChem CID: 169052308
• Molecular Formula: C28H32F3N7O5
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.24
• IUPAC Name: (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate
• SMILES: CCOC(=O)C(C)COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cnc(C)cc3C(F)(F)F)c2)nn1
• InChI: InChI=1S/C28H32F3N7O5/c1-5-42-26(40)17(2)16-43-27(41)23-15-38(35-34-23)19-6-7-24(37-10-8-36(4)9-11-37)22(13-19)33-25(39)20-14-32-18(3)12-21(20)28(29,30)31/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,33,39)
• InChIKey: NLFSQAOCVTWLMO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate?

The IUPAC name of (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate (CID 169052308) is (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate.

What is the SMILES notation for (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate?

The canonical SMILES for (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate is CCOC(=O)C(C)COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cnc(C)cc3C(F)(F)F)c2)nn1.

What is the InChIKey of (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate?

The InChIKey is NLFSQAOCVTWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O5/c1-5-42-26(40)17(2)16-43-27(41)23-15-38(35-34-23)19-6-7-24(37-10-8-36(4)9-11-37)22(13-19)33-25(39)20-14-32-18(3)12-21(20)28(29,30)31/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,33,39).

What are the key properties of (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate?

(3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate has a molecular weight of 603.60 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 169052308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).