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

C29H27Cl2F3N2O5 — CID 138585086

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

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid (PubChem CID 138585086) has the molecular formula C29H27Cl2F3N2O5 and a molecular weight of 611.44 g/mol. Its IUPAC name is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 138585086
• Molecular Formula: C29H27Cl2F3N2O5
• Molecular Weight: 611.44 g/mol
• Exact Mass: 610.12
• IUPAC Name: 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H27Cl2F3N2O5/c30-21-12-35-13-22(31)23(21)24-20(25(41-36-24)16-1-2-16)14-40-28-6-3-27(4-7-28,5-8-28)15-39-19-10-17(26(37)38)9-18(11-19)29(32,33)34/h9-13,16H,1-8,14-15H2,(H,37,38)
• InChIKey: QLPYOMGYYAPNTB-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.44
LogP ≤ 5	8.33
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]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid (CID 138585086) is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-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]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc(C(F)(F)F)c1.

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

The InChIKey is QLPYOMGYYAPNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O5/c30-21-12-35-13-22(31)23(21)24-20(25(41-36-24)16-1-2-16)14-40-28-6-3-27(4-7-28,5-8-28)15-39-19-10-17(26(37)38)9-18(11-19)29(32,33)34/h9-13,16H,1-8,14-15H2,(H,37,38).

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

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid has a molecular weight of 611.44 g/mol, XLogP of 8.33, 9 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]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).