3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile

C26H27F3N4O3 — CID 58423945

IUPAC3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4C(F)(F)F)cc32)N=C1N
InChIInChI=1S/C26H27F3N4O3/c1-24(2)12-17(8-9-34-24)22-13-25(32-23(31)33(3)36-25)20-11-16(5-7-21(20)35-22)18-10-15(14-30)4-6-19(18)26(27,28)29/h4-7,10-11,17,22H,8-9,12-13H2,1-3H3,(H2,31,32)
InChIKeyODRNPDBHUJTTID-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.94
Rot. Bonds2

About 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile

3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile (PubChem CID 58423945) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile
PubChem CID58423945
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4C(F)(F)F)cc32)N=C1N
InChIInChI=1S/C26H27F3N4O3/c1-24(2)12-17(8-9-34-24)22-13-25(32-23(31)33(3)36-25)20-11-16(5-7-21(20)35-22)18-10-15(14-30)4-6-19(18)26(27,28)29/h4-7,10-11,17,22H,8-9,12-13H2,1-3H3,(H2,31,32)
InChIKeyODRNPDBHUJTTID-UHFFFAOYSA-N
XLogP4.94
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile (CID 58423945) is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)ccc4C(F)(F)F)cc32)N=C1N.
What is the InChIKey of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is ODRNPDBHUJTTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-24(2)12-17(8-9-34-24)22-13-25(32-23(31)33(3)36-25)20-11-16(5-7-21(20)35-22)18-10-15(14-30)4-6-19(18)26(27,28)29/h4-7,10-11,17,22H,8-9,12-13H2,1-3H3,(H2,31,32).
What are the key properties of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile?
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 500.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58423945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).