5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C32H26Cl2F3N3O2 — CID 175950432

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950432) has the molecular formula C32H26Cl2F3N3O2 and a molecular weight of 612.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• PubChem CID: 175950432
• Molecular Formula: C32H26Cl2F3N3O2
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.14
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• SMILES: FC(F)(F)c1ccnc2ccc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12
• InChI: InChI=1S/C32H26Cl2F3N3O2/c33-24-16-38-17-25(34)27(24)28-22(29(42-40-28)20-2-3-20)18-41-31-11-8-30(9-12-31,10-13-31)7-5-19-1-4-26-21(15-19)23(6-14-39-26)32(35,36)37/h1,4,6,14-17,20H,2-3,8-13,18H2
• InChIKey: JZJJCLROPPGZHD-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950432) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is FC(F)(F)c1ccnc2ccc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12.

What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The InChIKey is JZJJCLROPPGZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2F3N3O2/c33-24-16-38-17-25(34)27(24)28-22(29(42-40-28)20-2-3-20)18-41-31-11-8-30(9-12-31,10-13-31)7-5-19-1-4-26-21(15-19)23(6-14-39-26)32(35,36)37/h1,4,6,14-17,20H,2-3,8-13,18H2.

What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 612.48 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[4-(trifluoromethyl)quinolin-6-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).