3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid

C27H27F3N2O5 — CID 175359110

IUPAC3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid
SMILESO=C(O)c1cccc(OC(Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)C2CCNCC2)c1
InChIInChI=1S/C27H27F3N2O5/c28-27(29,30)36-22-7-2-1-6-20(22)24-21(25(37-32-24)17-8-9-17)15-23(16-10-12-31-13-11-16)35-19-5-3-4-18(14-19)26(33)34/h1-7,14,16-17,23,31H,8-13,15H2,(H,33,34)
InChIKeyACDJQDACMXQSJT-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.81
Rot. Bonds9

About 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid

3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid (PubChem CID 175359110) has the molecular formula C27H27F3N2O5 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid
PubChem CID175359110
Molecular FormulaC27H27F3N2O5
Molecular Weight516.52 g/mol
Exact Mass516.19
IUPAC Name3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid
SMILESO=C(O)c1cccc(OC(Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)C2CCNCC2)c1
InChIInChI=1S/C27H27F3N2O5/c28-27(29,30)36-22-7-2-1-6-20(22)24-21(25(37-32-24)17-8-9-17)15-23(16-10-12-31-13-11-16)35-19-5-3-4-18(14-19)26(33)34/h1-7,14,16-17,23,31H,8-13,15H2,(H,33,34)
InChIKeyACDJQDACMXQSJT-UHFFFAOYSA-N
XLogP5.81
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098
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
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid
CID 175512585
4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 118374984
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155401450
2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid
CID 140625222
[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
CID 138585053
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
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
4-[[(3aS,4R)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 137401835
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate
CID 142453690
4-[[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptane-7-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
CID 134480858

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid?
The IUPAC name of 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid (CID 175359110) is 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid?
The canonical SMILES for 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid is O=C(O)c1cccc(OC(Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)C2CCNCC2)c1.
What is the InChIKey of 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid?
The InChIKey is ACDJQDACMXQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O5/c28-27(29,30)36-22-7-2-1-6-20(22)24-21(25(37-32-24)17-8-9-17)15-23(16-10-12-31-13-11-16)35-19-5-3-4-18(14-19)26(33)34/h1-7,14,16-17,23,31H,8-13,15H2,(H,33,34).
What are the key properties of 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid?
3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid has a molecular weight of 516.52 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-1-piperidin-4-ylethoxy]benzoic acid is sourced from PubChem (CID 175359110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).