5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide

C24H14F7N3O2 — CID 146443517

About 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide

5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide (PubChem CID 146443517) has the molecular formula C24H14F7N3O2 and a molecular weight of 509.38 g/mol. Its IUPAC name is 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide
• PubChem CID: 146443517
• Molecular Formula: C24H14F7N3O2
• Molecular Weight: 509.38 g/mol
• Exact Mass: 509.10
• IUPAC Name: 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide
• SMILES: C#CCNC(=O)c1ccc(C2=NOC(c3ccc(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccncc12
• InChI: InChI=1S/C24H14F7N3O2/c1-2-8-33-21(35)16-5-4-15(14-7-9-32-12-17(14)16)20-11-22(36-34-20,24(29,30)31)13-3-6-19(25)18(10-13)23(26,27)28/h1,3-7,9-10,12H,8,11H2,(H,33,35)
• InChIKey: CDDKOOBACDNJDT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide?

The IUPAC name of 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide (CID 146443517) is 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide.

What is the SMILES notation for 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide?

The canonical SMILES for 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide is C#CCNC(=O)c1ccc(C2=NOC(c3ccc(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccncc12.

What is the InChIKey of 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide?

The InChIKey is CDDKOOBACDNJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F7N3O2/c1-2-8-33-21(35)16-5-4-15(14-7-9-32-12-17(14)16)20-11-22(36-34-20,24(29,30)31)13-3-6-19(25)18(10-13)23(26,27)28/h1,3-7,9-10,12H,8,11H2,(H,33,35).

What are the key properties of 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide?

5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide has a molecular weight of 509.38 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-ynylisoquinoline-8-carboxamide is sourced from PubChem (CID 146443517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).