sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide

C44H51F6N6NaO9 — CID 158562049

About sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide

sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide (PubChem CID 158562049) has the molecular formula C44H51F6N6NaO9 and a molecular weight of 944.90 g/mol. Its IUPAC name is sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide
• PubChem CID: 158562049
• Molecular Formula: C44H51F6N6NaO9
• Molecular Weight: 944.90 g/mol
• Exact Mass: 944.35
• IUPAC Name: sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide
• SMILES: C.CCCc1c(OCCCN(C)c2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-]
• InChI: InChI=1S/C22H24F3N3O4.C21H22F3N3O4.CH4.Na.H2O/c1-4-6-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-12-5-11-28(2)18-10-7-14(13-26-18)21(29)30-3;1-3-5-14-16(8-7-15-18(14)31-26-19(15)21(22,23)24)30-11-4-10-27(2)17-9-6-13(12-25-17)20(28)29;;;/h7-10,13H,4-6,11-12H2,1-3H3;6-9,12H,3-5,10-11H2,1-2H3,(H,28,29);1H4;;1H2/q;;;+1;/p-1
• InChIKey: HQZUMQDTSQGUTE-UHFFFAOYSA-M
• XLogP: 7.15
• TPSA: 196.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.90
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide?

The IUPAC name of sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide (CID 158562049) is sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide?

The canonical SMILES for sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide is C.CCCc1c(OCCCN(C)c2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-].

What is the InChIKey of sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide?

The InChIKey is HQZUMQDTSQGUTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F3N3O4.C21H22F3N3O4.CH4.Na.H2O/c1-4-6-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-12-5-11-28(2)18-10-7-14(13-26-18)21(29)30-3;1-3-5-14-16(8-7-15-18(14)31-26-19(15)21(22,23)24)30-11-4-10-27(2)17-9-6-13(12-25-17)20(28)29;;;/h7-10,13H,4-6,11-12H2,1-3H3;6-9,12H,3-5,10-11H2,1-2H3,(H,28,29);1H4;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide?

sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide has a molecular weight of 944.90 g/mol, XLogP of 7.15, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate;6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 158562049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).