2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C29H25F3N4O5 — CID 59643173

IUPAC2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c2nc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C29H25F3N4O5/c1-28(2,26(37)38)40-21-13-9-18(10-14-21)15-16-36(27-33-22-5-3-4-6-23(22)39-27)17-19-7-11-20(12-8-19)24-34-25(41-35-24)29(30,31)32/h3-14H,15-17H2,1-2H3,(H,37,38)
InChIKeyWMNXBFULRYANFS-UHFFFAOYSA-N
MW566.54 g/mol
LogP6.39
Rot. Bonds10

About 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643173) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643173
Molecular FormulaC29H25F3N4O5
Molecular Weight566.54 g/mol
Exact Mass566.18
IUPAC Name2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c2nc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C29H25F3N4O5/c1-28(2,26(37)38)40-21-13-9-18(10-14-21)15-16-36(27-33-22-5-3-4-6-23(22)39-27)17-19-7-11-20(12-8-19)24-34-25(41-35-24)29(30,31)32/h3-14H,15-17H2,1-2H3,(H,37,38)
InChIKeyWMNXBFULRYANFS-UHFFFAOYSA-N
XLogP6.39
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643173) is 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c2nc3ccccc3o2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WMNXBFULRYANFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O5/c1-28(2,26(37)38)40-21-13-9-18(10-14-21)15-16-36(27-33-22-5-3-4-6-23(22)39-27)17-19-7-11-20(12-8-19)24-34-25(41-35-24)29(30,31)32/h3-14H,15-17H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 566.54 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1,3-benzoxazol-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).