N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

C24H19F6N3O4 — CID 123172754

About N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 123172754) has the molecular formula C24H19F6N3O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
• PubChem CID: 123172754
• Molecular Formula: C24H19F6N3O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCOC2C2CO2)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O
• InChI: InChI=1S/C24H19F6N3O4/c25-23(26,27)14-3-1-4-17-19(14)20(34)13(10-31-17)21(35)32-16-6-5-12(9-15(16)24(28,29)30)33-7-2-8-36-22(33)18-11-37-18/h1,3-6,9-10,18,22H,2,7-8,11H2,(H,31,34)(H,32,35)
• InChIKey: LTGUXFVLPCUPLB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 86.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

The IUPAC name of N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 123172754) is N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(Nc1ccc(N2CCCOC2C2CO2)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O.

What is the InChIKey of N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

The InChIKey is LTGUXFVLPCUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O4/c25-23(26,27)14-3-1-4-17-19(14)20(34)13(10-31-17)21(35)32-16-6-5-12(9-15(16)24(28,29)30)33-7-2-8-36-22(33)18-11-37-18/h1,3-6,9-10,18,22H,2,7-8,11H2,(H,31,34)(H,32,35).

What are the key properties of N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?

N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 527.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 123172754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).