2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

C23H20F4N2O7 — CID 127043676

IUPAC2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)ccc1F
InChIInChI=1S/C23H20F4N2O7/c1-13-19(28-21(35-13)14-3-5-16(6-4-14)36-23(25,26)27)12-34-17-7-8-18(24)15(9-17)10-29(11-20(30)31)22(32)33-2/h3-9H,10-12H2,1-2H3,(H,30,31)
InChIKeyXNQSRMZMKDJXQI-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.92
Rot. Bonds9

About 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (PubChem CID 127043676) has the molecular formula C23H20F4N2O7 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
PubChem CID127043676
Molecular FormulaC23H20F4N2O7
Molecular Weight512.41 g/mol
Exact Mass512.12
IUPAC Name2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)ccc1F
InChIInChI=1S/C23H20F4N2O7/c1-13-19(28-21(35-13)14-3-5-16(6-4-14)36-23(25,26)27)12-34-17-7-8-18(24)15(9-17)10-29(11-20(30)31)22(32)33-2/h3-9H,10-12H2,1-2H3,(H,30,31)
InChIKeyXNQSRMZMKDJXQI-UHFFFAOYSA-N
XLogP4.92
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid with MolForge

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Related Compounds

2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(cyclopropylmethoxycarbonyl)amino]acetic acid
CID 46196686
ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 10837705
2-[(3-chlorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-fluoro-3-methylphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-fluorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-fluorophenyl)methoxycarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(4-fluorophenyl)methoxycarbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid
CID 158928339
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 22087629
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11657392
ethyl 2-[(3-fluoro-4-methylphenoxy)carbonyl-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetate
CID 89299147
2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 69361212
2-[dimethylsulfamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11504651
(2S)-3-[2-chloro-4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 10253066
methyl (2S)-2-ethoxy-3-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
CID 69279897
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (CID 127043676) is 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)ccc1F.
What is the InChIKey of 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The InChIKey is XNQSRMZMKDJXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O7/c1-13-19(28-21(35-13)14-3-5-16(6-4-14)36-23(25,26)27)12-34-17-7-8-18(24)15(9-17)10-29(11-20(30)31)22(32)33-2/h3-9H,10-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid has a molecular weight of 512.41 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-5-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is sourced from PubChem (CID 127043676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).