5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C29H25Cl2FN4O5 — CID 138584592

About 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 138584592) has the molecular formula C29H25Cl2FN4O5 and a molecular weight of 599.45 g/mol. Its IUPAC name is 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
• PubChem CID: 138584592
• Molecular Formula: C29H25Cl2FN4O5
• Molecular Weight: 599.45 g/mol
• Exact Mass: 598.12
• IUPAC Name: 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1cc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)ccc1F
• InChI: InChI=1S/C29H25Cl2FN4O5/c30-19-12-33-13-20(31)22(19)23-18(24(40-35-23)15-1-2-15)14-39-29-8-5-28(6-9-29,7-10-29)27-34-25(36-41-27)16-3-4-21(32)17(11-16)26(37)38/h3-4,11-13,15H,1-2,5-10,14H2,(H,37,38)
• InChIKey: PXMMCIJJPZGEDM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 124.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.45
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 138584592) is 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)ccc1F.

What is the InChIKey of 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?

The InChIKey is PXMMCIJJPZGEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O5/c30-19-12-33-13-20(31)22(19)23-18(24(40-35-23)15-1-2-15)14-39-29-8-5-28(6-9-29,7-10-29)27-34-25(36-41-27)16-3-4-21(32)17(11-16)26(37)38/h3-4,11-13,15H,1-2,5-10,14H2,(H,37,38).

What are the key properties of 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?

5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 599.45 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138584592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).