sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea

C43H49F6N8NaO6 — CID 160682800

About sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea

sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea (PubChem CID 160682800) has the molecular formula C43H49F6N8NaO6 and a molecular weight of 910.89 g/mol. Its IUPAC name is sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
• PubChem CID: 160682800
• Molecular Formula: C43H49F6N8NaO6
• Molecular Weight: 910.89 g/mol
• Exact Mass: 910.36
• IUPAC Name: sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
• SMILES: CCCc1c(OCCCN(C)C(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)Nc2ccncc2)ccc2c(C(F)(F)F)noc12.[H-].[Na+]
• InChI: InChI=1S/C22H25F3N4O3.C21H23F3N4O3.Na.H/c1-4-6-16-18(8-7-17-19(16)32-27-20(17)22(23,24)25)31-14-5-13-28(2)21(30)29(3)15-9-11-26-12-10-15;1-3-5-15-17(7-6-16-18(15)31-27-19(16)21(22,23)24)30-13-4-12-28(2)20(29)26-14-8-10-25-11-9-14;;/h7-12H,4-6,13-14H2,1-3H3;6-11H,3-5,12-13H2,1-2H3,(H,25,26,29);;/q;;+1;-1
• InChIKey: ADGWZGJORAEPGU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 152.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.89
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?

The IUPAC name of sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea (CID 160682800) is sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea.

What is the SMILES notation for sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?

The canonical SMILES for sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea is CCCc1c(OCCCN(C)C(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)Nc2ccncc2)ccc2c(C(F)(F)F)noc12.[H-].[Na+].

What is the InChIKey of sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?

The InChIKey is ADGWZGJORAEPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C21H23F3N4O3.Na.H/c1-4-6-16-18(8-7-17-19(16)32-27-20(17)22(23,24)25)31-14-5-13-28(2)21(30)29(3)15-9-11-26-12-10-15;1-3-5-15-17(7-6-16-18(15)31-27-19(16)21(22,23)24)30-13-4-12-28(2)20(29)26-14-8-10-25-11-9-14;;/h7-12H,4-6,13-14H2,1-3H3;6-11H,3-5,12-13H2,1-2H3,(H,25,26,29);;/q;;+1;-1.

What are the key properties of sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea?

sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea has a molecular weight of 910.89 g/mol, XLogP of 7.39, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;hydride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 160682800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).