sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid

C47H49F6N4NaO10 — CID 159926599

About sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid

sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid (PubChem CID 159926599) has the molecular formula C47H49F6N4NaO10 and a molecular weight of 966.90 g/mol. Its IUPAC name is sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
• PubChem CID: 159926599
• Molecular Formula: C47H49F6N4NaO10
• Molecular Weight: 966.90 g/mol
• Exact Mass: 966.33
• IUPAC Name: sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
• SMILES: CCCc1c(OCCCC(=O)N(C)Cc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCC(=O)NCc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.[H-].[Na+]
• InChI: InChI=1S/C24H25F3N2O5.C23H23F3N2O5.Na.H/c1-3-5-17-19(12-11-18-21(17)34-28-22(18)24(25,26)27)33-13-4-6-20(30)29(2)14-15-7-9-16(10-8-15)23(31)32;1-2-4-16-18(11-10-17-20(16)33-28-21(17)23(24,25)26)32-12-3-5-19(29)27-13-14-6-8-15(9-7-14)22(30)31;;/h7-12H,3-6,13-14H2,1-2H3,(H,31,32);6-11H,2-5,12-13H2,1H3,(H,27,29)(H,30,31);;/q;;+1;-1
• InChIKey: GIDOJTBJMFYGBR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 194.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
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;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?

The IUPAC name of sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid (CID 159926599) is sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid.

What is the SMILES notation for sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?

The canonical SMILES for sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid is CCCc1c(OCCCC(=O)N(C)Cc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCC(=O)NCc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.[H-].[Na+].

What is the InChIKey of sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?

The InChIKey is GIDOJTBJMFYGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5.C23H23F3N2O5.Na.H/c1-3-5-17-19(12-11-18-21(17)34-28-22(18)24(25,26)27)33-13-4-6-20(30)29(2)14-15-7-9-16(10-8-15)23(31)32;1-2-4-16-18(11-10-17-20(16)33-28-21(17)23(24,25)26)32-12-3-5-19(29)27-13-14-6-8-15(9-7-14)22(30)31;;/h7-12H,3-6,13-14H2,1-2H3,(H,31,32);6-11H,2-5,12-13H2,1H3,(H,27,29)(H,30,31);;/q;;+1;-1.

What are the key properties of sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid?

sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid has a molecular weight of 966.90 g/mol, XLogP of 7.40, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid is sourced from PubChem (CID 159926599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).