6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C28H26Cl2F3N3O5 — CID 138602225

About 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 138602225) has the molecular formula C28H26Cl2F3N3O5 and a molecular weight of 612.43 g/mol. Its IUPAC name is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 138602225
• Molecular Formula: C28H26Cl2F3N3O5
• Molecular Weight: 612.43 g/mol
• Exact Mass: 611.12
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cnc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1C(F)(F)F
• InChI: InChI=1S/C28H26Cl2F3N3O5/c29-19-11-34-12-20(30)22(19)23-17(24(41-36-23)15-1-2-15)13-40-27-6-3-26(4-7-27,5-8-27)14-39-21-9-18(28(31,32)33)16(10-35-21)25(37)38/h9-12,15H,1-8,13-14H2,(H,37,38)
• InChIKey: SSSWRKXUHQHDEW-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.43
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 138602225) is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1C(F)(F)F.

What is the InChIKey of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is SSSWRKXUHQHDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N3O5/c29-19-11-34-12-20(30)22(19)23-17(24(41-36-23)15-1-2-15)13-40-27-6-3-26(4-7-27,5-8-27)14-39-21-9-18(28(31,32)33)16(10-35-21)25(37)38/h9-12,15H,1-8,13-14H2,(H,37,38).

What are the key properties of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 612.43 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 138602225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).