6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C25H19F3N4O3 — CID 58424190

About 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58424190) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

• Compound Name: 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
• PubChem CID: 58424190
• Molecular Formula: C25H19F3N4O3
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.14
• IUPAC Name: 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccc(OC(F)(F)F)cc4)O3)N=C(N)N(C)O2)c1
• InChI: InChI=1S/C25H19F3N4O3/c1-30-18-5-3-4-16(12-18)17-8-11-21-20(13-17)24(31-23(29)32(2)35-24)14-22(33-21)15-6-9-19(10-7-15)34-25(26,27)28/h3-13,22H,14H2,2H3,(H2,29,31)
• InChIKey: AFZYVPPZWUGXIO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 73.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

The IUPAC name of 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58424190) is 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

What is the SMILES notation for 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

The canonical SMILES for 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccc(OC(F)(F)F)cc4)O3)N=C(N)N(C)O2)c1.

What is the InChIKey of 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

The InChIKey is AFZYVPPZWUGXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-30-18-5-3-4-16(12-18)17-8-11-21-20(13-17)24(31-23(29)32(2)35-24)14-22(33-21)15-6-9-19(10-7-15)34-25(26,27)28/h3-13,22H,14H2,2H3,(H2,29,31).

What are the key properties of 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 480.45 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-(3-isocyanophenyl)-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58424190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).