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

C29H28Cl2F3N3O5 — CID 138602167

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

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 138602167) has the molecular formula C29H28Cl2F3N3O5 and a molecular weight of 626.46 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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
• PubChem CID: 138602167
• Molecular Formula: C29H28Cl2F3N3O5
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.14
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)cc(COCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)n1
• InChI: InChI=1S/C29H28Cl2F3N3O5/c30-20-11-35-12-21(31)23(20)24-19(25(42-37-24)16-1-2-16)14-41-28-6-3-27(4-7-28,5-8-28)15-40-13-18-9-17(29(32,33)34)10-22(36-18)26(38)39/h9-12,16H,1-8,13-15H2,(H,38,39)
• InChIKey: FFHAOOKVOPSHCO-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	7.86
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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 138602167) is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxymethyl]-4-(trifluoromethyl)pyridine-2-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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc(COCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)n1.

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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?

The InChIKey is FFHAOOKVOPSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O5/c30-20-11-35-12-21(31)23(20)24-19(25(42-37-24)16-1-2-16)14-41-28-6-3-27(4-7-28,5-8-28)15-40-13-18-9-17(29(32,33)34)10-22(36-18)26(38)39/h9-12,16H,1-8,13-15H2,(H,38,39).

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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 626.46 g/mol, XLogP of 7.86, 10 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]methoxymethyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 138602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).