3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid

C30H23Cl2F3N4O5 — CID 138602417

IUPAC3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)OC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H23Cl2F3N4O5/c31-20-12-36-13-21(32)22(20)23-19(24(43-38-23)15-1-2-15)3-4-29-7-5-28(6-8-29,14-42-29)27-37-25(39-44-27)16-9-17(26(40)41)11-18(10-16)30(33,34)35/h3-4,9-13,15H,1-2,5-8,14H2,(H,40,41)/b4-3+
InChIKeyYARVRPUCGDCJPU-ONEGZZNKSA-N
MW647.44 g/mol
LogP7.98
Rot. Bonds7

About 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid

3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 138602417) has the molecular formula C30H23Cl2F3N4O5 and a molecular weight of 647.44 g/mol. Its IUPAC name is 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID138602417
Molecular FormulaC30H23Cl2F3N4O5
Molecular Weight647.44 g/mol
Exact Mass646.10
IUPAC Name3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)OC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H23Cl2F3N4O5/c31-20-12-36-13-21(32)22(20)23-19(24(43-38-23)15-1-2-15)3-4-29-7-5-28(6-8-29,14-42-29)27-37-25(39-44-27)16-9-17(26(40)41)11-18(10-16)30(33,34)35/h3-4,9-13,15H,1-2,5-8,14H2,(H,40,41)/b4-3+
InChIKeyYARVRPUCGDCJPU-ONEGZZNKSA-N
XLogP7.98
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.44
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid (CID 138602417) is 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)OC4)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is YARVRPUCGDCJPU-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H23Cl2F3N4O5/c31-20-12-36-13-21(32)22(20)23-19(24(43-38-23)15-1-2-15)3-4-29-7-5-28(6-8-29,14-42-29)27-37-25(39-44-27)16-9-17(26(40)41)11-18(10-16)30(33,34)35/h3-4,9-13,15H,1-2,5-8,14H2,(H,40,41)/b4-3+.
What are the key properties of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid?
3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 647.44 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138602417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).