2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid

C21H19F3N2O4 — CID 11690289

IUPAC2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(NCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C21H19F3N2O4/c1-20(2,19(27)28)29-16-9-7-15(8-10-16)25-12-17-11-18(26-30-17)13-3-5-14(6-4-13)21(22,23)24/h3-11,25H,12H2,1-2H3,(H,27,28)
InChIKeyZCPIAGJEHIGCAH-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.21
Rot. Bonds7

About 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid

2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid (PubChem CID 11690289) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid
PubChem CID11690289
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(NCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C21H19F3N2O4/c1-20(2,19(27)28)29-16-9-7-15(8-10-16)25-12-17-11-18(26-30-17)13-3-5-14(6-4-13)21(22,23)24/h3-11,25H,12H2,1-2H3,(H,27,28)
InChIKeyZCPIAGJEHIGCAH-UHFFFAOYSA-N
XLogP5.21
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid (CID 11690289) is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid is CC(C)(Oc1ccc(NCc2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid?
The InChIKey is ZCPIAGJEHIGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-20(2,19(27)28)29-16-9-7-15(8-10-16)25-12-17-11-18(26-30-17)13-3-5-14(6-4-13)21(22,23)24/h3-11,25H,12H2,1-2H3,(H,27,28).
What are the key properties of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid?
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid has a molecular weight of 420.39 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylamino]phenoxy]propanoic acid is sourced from PubChem (CID 11690289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).