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

C33H26Cl2F3N3O4 — CID 138602004

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

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138602004) has the molecular formula C33H26Cl2F3N3O4 and a molecular weight of 656.49 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• PubChem CID: 138602004
• Molecular Formula: C33H26Cl2F3N3O4
• Molecular Weight: 656.49 g/mol
• Exact Mass: 655.13
• IUPAC Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)c2cc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C33H26Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-21(29(45-41-28)19-2-3-19)17-44-32-10-7-31(8-11-32,9-12-32)6-5-18-1-4-25-20(13-18)22(33(36,37)38)14-26(40-25)30(42)43/h1,4,13-16,19H,2-3,7-12,17H2,(H,42,43)
• InChIKey: UNSXJCDEVKZFJC-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138602004) is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.

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

The InChIKey is UNSXJCDEVKZFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-21(29(45-41-28)19-2-3-19)17-44-32-10-7-31(8-11-32,9-12-32)6-5-18-1-4-25-20(13-18)22(33(36,37)38)14-26(40-25)30(42)43/h1,4,13-16,19H,2-3,7-12,17H2,(H,42,43).

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

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 656.49 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138602004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).