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

C50H57F6N4NaO10 — CID 157108150

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

sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid (PubChem CID 157108150) has the molecular formula C50H57F6N4NaO10 and a molecular weight of 1011.00 g/mol. Its IUPAC name is sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid
• PubChem CID: 157108150
• Molecular Formula: C50H57F6N4NaO10
• Molecular Weight: 1011.00 g/mol
• Exact Mass: 1010.39
• IUPAC Name: sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid
• SMILES: C.CCCc1c(OCCCC(=O)N(C)Cc2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCC(=O)NCc2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.[H-].[Na+]
• InChI: InChI=1S/C25H27F3N2O5.C24H25F3N2O5.CH4.Na.H/c1-3-6-18-20(11-10-19-23(18)35-29-24(19)25(26,27)28)34-12-5-9-21(31)30(2)15-17-8-4-7-16(13-17)14-22(32)33;1-2-5-17-19(10-9-18-22(17)34-29-23(18)24(25,26)27)33-11-4-8-20(30)28-14-16-7-3-6-15(12-16)13-21(31)32;;;/h4,7-8,10-11,13H,3,5-6,9,12,14-15H2,1-2H3,(H,32,33);3,6-7,9-10,12H,2,4-5,8,11,13-14H2,1H3,(H,28,30)(H,31,32);1H4;;/q;;;+1;-1
• InChIKey: RYERMRGLSZIDPN-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 194.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.00
LogP ≤ 5	7.90
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;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid?

The IUPAC name of sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid (CID 157108150) is sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid.

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

The canonical SMILES for sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid is C.CCCc1c(OCCCC(=O)N(C)Cc2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCC(=O)NCc2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.[H-].[Na+].

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

The InChIKey is RYERMRGLSZIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5.C24H25F3N2O5.CH4.Na.H/c1-3-6-18-20(11-10-19-23(18)35-29-24(19)25(26,27)28)34-12-5-9-21(31)30(2)15-17-8-4-7-16(13-17)14-22(32)33;1-2-5-17-19(10-9-18-22(17)34-29-23(18)24(25,26)27)33-11-4-8-20(30)28-14-16-7-3-6-15(12-16)13-21(31)32;;;/h4,7-8,10-11,13H,3,5-6,9,12,14-15H2,1-2H3,(H,32,33);3,6-7,9-10,12H,2,4-5,8,11,13-14H2,1H3,(H,28,30)(H,31,32);1H4;;/q;;;+1;-1.

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

sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid has a molecular weight of 1011.00 g/mol, XLogP of 7.90, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;methane;2-[3-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]phenyl]acetic acid;2-[3-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 157108150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).