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

C29H27Cl2F3N2O5 — CID 138602226

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

4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 138602226) has the molecular formula C29H27Cl2F3N2O5 and a molecular weight of 611.44 g/mol. Its IUPAC name is 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid
• PubChem CID: 138602226
• Molecular Formula: C29H27Cl2F3N2O5
• Molecular Weight: 611.44 g/mol
• Exact Mass: 610.12
• IUPAC Name: 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1ccc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H27Cl2F3N2O5/c30-20-12-35-13-21(31)23(20)24-18(25(41-36-24)16-1-2-16)14-40-28-8-5-27(6-9-28,7-10-28)15-39-22-4-3-17(26(37)38)11-19(22)29(32,33)34/h3-4,11-13,16H,1-2,5-10,14-15H2,(H,37,38)
• InChIKey: ARFRUQUUKHDZFT-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 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid (CID 138602226) is 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid.

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

The canonical SMILES for 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c(C(F)(F)F)c1.

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

The InChIKey is ARFRUQUUKHDZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O5/c30-20-12-35-13-21(31)23(20)24-18(25(41-36-24)16-1-2-16)14-40-28-8-5-27(6-9-28,7-10-28)15-39-22-4-3-17(26(37)38)11-19(22)29(32,33)34/h3-4,11-13,16H,1-2,5-10,14-15H2,(H,37,38).

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

4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(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 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138602226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).