2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole

C26H23F4N3O2 — CID 10174254

IUPAC2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCc3ccn[nH]3)cc2)co1
InChIInChI=1S/C26H23F4N3O2/c27-24-15-20(26(28,29)30)9-7-19(24)8-12-25-32-22(17-35-25)16-34-23-10-5-18(6-11-23)3-1-2-4-21-13-14-31-33-21/h5-15,17H,1-4,16H2,(H,31,33)/b12-8+
InChIKeyXMZXJTJMSODLMU-XYOKQWHBSA-N
MW485.48 g/mol
LogP6.87
Rot. Bonds10

About 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 10174254) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID10174254
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCc3ccn[nH]3)cc2)co1
InChIInChI=1S/C26H23F4N3O2/c27-24-15-20(26(28,29)30)9-7-19(24)8-12-25-32-22(17-35-25)16-34-23-10-5-18(6-11-23)3-1-2-4-21-13-14-31-33-21/h5-15,17H,1-4,16H2,(H,31,33)/b12-8+
InChIKeyXMZXJTJMSODLMU-XYOKQWHBSA-N
XLogP6.87
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 10174254) is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCc3ccn[nH]3)cc2)co1.
What is the InChIKey of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is XMZXJTJMSODLMU-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c27-24-15-20(26(28,29)30)9-7-19(24)8-12-25-32-22(17-35-25)16-34-23-10-5-18(6-11-23)3-1-2-4-21-13-14-31-33-21/h5-15,17H,1-4,16H2,(H,31,33)/b12-8+.
What are the key properties of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 485.48 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1H-pyrazol-5-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 10174254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).