sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide

C42H49F6N8NaO9 — CID 158325866

About sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide

sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide (PubChem CID 158325866) has the molecular formula C42H49F6N8NaO9 and a molecular weight of 946.88 g/mol. Its IUPAC name is sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide
• PubChem CID: 158325866
• Molecular Formula: C42H49F6N8NaO9
• Molecular Weight: 946.88 g/mol
• Exact Mass: 946.34
• IUPAC Name: sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide
• SMILES: C.CCCc1c(OCCCN(C)c2ncc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ncc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-]
• InChI: InChI=1S/C21H23F3N4O4.C20H21F3N4O4.CH4.Na.H2O/c1-4-6-14-16(8-7-15-17(14)32-27-18(15)21(22,23)24)31-10-5-9-28(2)20-25-11-13(12-26-20)19(29)30-3;1-3-5-13-15(7-6-14-16(13)31-26-17(14)20(21,22)23)30-9-4-8-27(2)19-24-10-12(11-25-19)18(28)29;;;/h7-8,11-12H,4-6,9-10H2,1-3H3;6-7,10-11H,3-5,8-9H2,1-2H3,(H,28,29);1H4;;1H2/q;;;+1;/p-1
• InChIKey: GPJXIIIYVJTDMW-UHFFFAOYSA-M
• XLogP: 5.94
• TPSA: 222.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide?

The IUPAC name of sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide (CID 158325866) is sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide?

The canonical SMILES for sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide is C.CCCc1c(OCCCN(C)c2ncc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ncc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.[Na+].[OH-].

What is the InChIKey of sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide?

The InChIKey is GPJXIIIYVJTDMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23F3N4O4.C20H21F3N4O4.CH4.Na.H2O/c1-4-6-14-16(8-7-15-17(14)32-27-18(15)21(22,23)24)31-10-5-9-28(2)20-25-11-13(12-26-20)19(29)30-3;1-3-5-13-15(7-6-14-16(13)31-26-17(14)20(21,22)23)30-9-4-8-27(2)19-24-10-12(11-25-19)18(28)29;;;/h7-8,11-12H,4-6,9-10H2,1-3H3;6-7,10-11H,3-5,8-9H2,1-2H3,(H,28,29);1H4;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide?

sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide has a molecular weight of 946.88 g/mol, XLogP of 5.94, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide is sourced from PubChem (CID 158325866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).