3-[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]-5-fluorobenzoic acid

C29H25Cl2FN4O5 — CID 138602137

About 3-[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]-5-fluorobenzoic acid

3-[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]-5-fluorobenzoic acid (PubChem CID 138602137) has the molecular formula C29H25Cl2FN4O5 and a molecular weight of 599.45 g/mol. Its IUPAC name is 3-[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]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[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]-5-fluorobenzoic acid
• PubChem CID: 138602137
• Molecular Formula: C29H25Cl2FN4O5
• Molecular Weight: 599.45 g/mol
• Exact Mass: 598.12
• IUPAC Name: 3-[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]-5-fluorobenzoic acid
• SMILES: O=C(O)c1cc(F)cc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1
• InChI: InChI=1S/C29H25Cl2FN4O5/c30-20-12-33-13-21(31)22(20)23-19(24(40-35-23)15-1-2-15)14-39-29-6-3-28(4-7-29,5-8-29)27-34-25(36-41-27)16-9-17(26(37)38)11-18(32)10-16/h9-13,15H,1-8,14H2,(H,37,38)
• InChIKey: IWHOFALWOUHSFZ-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 3-[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]-5-fluorobenzoic acid?

The IUPAC name of 3-[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]-5-fluorobenzoic acid (CID 138602137) is 3-[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]-5-fluorobenzoic acid.

What is the SMILES notation for 3-[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]-5-fluorobenzoic acid?

The canonical SMILES for 3-[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]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1.

What is the InChIKey of 3-[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]-5-fluorobenzoic acid?

The InChIKey is IWHOFALWOUHSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O5/c30-20-12-33-13-21(31)22(20)23-19(24(40-35-23)15-1-2-15)14-39-29-6-3-28(4-7-29,5-8-29)27-34-25(36-41-27)16-9-17(26(37)38)11-18(32)10-16/h9-13,15H,1-8,14H2,(H,37,38).

What are the key properties of 3-[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]-5-fluorobenzoic acid?

3-[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]-5-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 3-[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]-5-fluorobenzoic acid is sourced from PubChem (CID 138602137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).