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

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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).