4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

C23H24F3NO6 — CID 138584536

IUPAC4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(COCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)(CC1)CO2
InChIInChI=1S/C23H24F3NO6/c24-23(25,26)32-17-4-2-1-3-15(17)18-16(19(33-27-18)14-5-6-14)11-30-12-21-7-9-22(10-8-21,20(28)29)31-13-21/h1-4,14H,5-13H2,(H,28,29)
InChIKeyIJZWVAPHXBLKAN-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.05
Rot. Bonds8

About 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 138584536) has the molecular formula C23H24F3NO6 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID138584536
Molecular FormulaC23H24F3NO6
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(COCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)(CC1)CO2
InChIInChI=1S/C23H24F3NO6/c24-23(25,26)32-17-4-2-1-3-15(17)18-16(19(33-27-18)14-5-6-14)11-30-12-21-7-9-22(10-8-21,20(28)29)31-13-21/h1-4,14H,5-13H2,(H,28,29)
InChIKeyIJZWVAPHXBLKAN-UHFFFAOYSA-N
XLogP5.05
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid
CID 138601960
3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid
CID 138584480
[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
CID 138585053
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]bicyclo[3.2.1]octan-8-amine
CID 162619726
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
CID 118422130
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 146540960
2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138585189
2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
CID 134480224
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid
CID 175512585
1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 123322682
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155401450

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (CID 138584536) is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(COCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)(CC1)CO2.
What is the InChIKey of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is IJZWVAPHXBLKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO6/c24-23(25,26)32-17-4-2-1-3-15(17)18-16(19(33-27-18)14-5-6-14)11-30-12-21-7-9-22(10-8-21,20(28)29)31-13-21/h1-4,14H,5-13H2,(H,28,29).
What are the key properties of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 467.44 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 138584536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).