1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

C27H27Cl2F2N3O4 — CID 138584647

About 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 138584647) has the molecular formula C27H27Cl2F2N3O4 and a molecular weight of 566.43 g/mol. Its IUPAC name is 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 138584647
• Molecular Formula: C27H27Cl2F2N3O4
• Molecular Weight: 566.43 g/mol
• Exact Mass: 565.13
• IUPAC Name: 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(CC23CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CC3)c1C(F)F
• InChI: InChI=1S/C27H27Cl2F2N3O4/c28-18-2-1-3-19(29)20(18)21-17(23(38-33-21)15-4-5-15)13-37-27-9-6-26(7-10-27,8-11-27)14-34-22(24(30)31)16(12-32-34)25(35)36/h1-3,12,15,24H,4-11,13-14H2,(H,35,36)
• InChIKey: GIKNQEQASOSMSW-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.43
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (CID 138584647) is 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC23CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CC3)c1C(F)F.

What is the InChIKey of 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is GIKNQEQASOSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O4/c28-18-2-1-3-19(29)20(18)21-17(23(38-33-21)15-4-5-15)13-37-27-9-6-26(7-10-27,8-11-27)14-34-22(24(30)31)16(12-32-34)25(35)36/h1-3,12,15,24H,4-11,13-14H2,(H,35,36).

What are the key properties of 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 566.43 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 138584647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).