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

C28H25Cl2F3N2O5 — CID 138602109

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

3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 138602109) has the molecular formula C28H25Cl2F3N2O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 138602109
• Molecular Formula: C28H25Cl2F3N2O5
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.11
• IUPAC Name: 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)cc(C23CCC(COCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)c1
• InChI: InChI=1S/C28H25Cl2F3N2O5/c29-20-10-34-11-21(30)22(20)23-19(24(40-35-23)15-1-2-15)12-38-13-26-3-5-27(6-4-26,39-14-26)17-7-16(25(36)37)8-18(9-17)28(31,32)33/h7-11,15H,1-6,12-14H2,(H,36,37)
• InChIKey: WHVBWQWYTWCBEJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid (CID 138602109) is 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)cc(C23CCC(COCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)c1.

What is the InChIKey of 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid?

The InChIKey is WHVBWQWYTWCBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N2O5/c29-20-10-34-11-21(30)22(20)23-19(24(40-35-23)15-1-2-15)12-38-13-26-3-5-27(6-4-26,39-14-26)17-7-16(25(36)37)8-18(9-17)28(31,32)33/h7-11,15H,1-6,12-14H2,(H,36,37).

What are the key properties of 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid?

3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 597.42 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138602109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).