4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid

C30H27F3N4O6 — CID 138602188

IUPAC4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2noc(C34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)n2)ccn1
InChIInChI=1S/C30H27F3N4O6/c31-30(32,33)41-22-4-2-1-3-19(22)23-20(24(42-36-23)17-5-6-17)16-40-29-11-8-28(9-12-29,10-13-29)27-35-25(37-43-27)18-7-14-34-21(15-18)26(38)39/h1-4,7,14-15,17H,5-6,8-13,16H2,(H,38,39)
InChIKeyOPWPEQHRUFBAMC-UHFFFAOYSA-N
MW596.56 g/mol
LogP6.82
Rot. Bonds9

About 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid

4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid (PubChem CID 138602188) has the molecular formula C30H27F3N4O6 and a molecular weight of 596.56 g/mol. Its IUPAC name is 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid
PubChem CID138602188
Molecular FormulaC30H27F3N4O6
Molecular Weight596.56 g/mol
Exact Mass596.19
IUPAC Name4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2noc(C34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)n2)ccn1
InChIInChI=1S/C30H27F3N4O6/c31-30(32,33)41-22-4-2-1-3-19(22)23-20(24(42-36-23)17-5-6-17)16-40-29-11-8-28(9-12-29,10-13-29)27-35-25(37-43-27)18-7-14-34-21(15-18)26(38)39/h1-4,7,14-15,17H,5-6,8-13,16H2,(H,38,39)
InChIKeyOPWPEQHRUFBAMC-UHFFFAOYSA-N
XLogP6.82
TPSA133.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid (CID 138602188) is 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2noc(C34CCC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)(CC3)CC4)n2)ccn1.
What is the InChIKey of 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
The InChIKey is OPWPEQHRUFBAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O6/c31-30(32,33)41-22-4-2-1-3-19(22)23-20(24(42-36-23)17-5-6-17)16-40-29-11-8-28(9-12-29,10-13-29)27-35-25(37-43-27)18-7-14-34-21(15-18)26(38)39/h1-4,7,14-15,17H,5-6,8-13,16H2,(H,38,39).
What are the key properties of 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 596.56 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138602188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).