3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

C25H19F3N4O3 — CID 46178811

IUPAC3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1OC2(CC(c3ccc(OC(F)(F)F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19F3N4O3/c1-32-23(30)31-24(35-32)13-22(16-5-8-19(9-6-16)34-25(26,27)28)33-21-10-7-18(12-20(21)24)17-4-2-3-15(11-17)14-29/h2-12,22H,13H2,1H3,(H2,30,31)
InChIKeyZHZBKLDKAKSIGH-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.99
Rot. Bonds3

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

3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 46178811) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
PubChem CID46178811
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1OC2(CC(c3ccc(OC(F)(F)F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19F3N4O3/c1-32-23(30)31-24(35-32)13-22(16-5-8-19(9-6-16)34-25(26,27)28)33-21-10-7-18(12-20(21)24)17-4-2-3-15(11-17)14-29/h2-12,22H,13H2,1H3,(H2,30,31)
InChIKeyZHZBKLDKAKSIGH-UHFFFAOYSA-N
XLogP4.99
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The IUPAC name of 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 46178811) is 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.
What is the SMILES notation for 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The canonical SMILES for 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is CN1OC2(CC(c3ccc(OC(F)(F)F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The InChIKey is ZHZBKLDKAKSIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-32-23(30)31-24(35-32)13-22(16-5-8-19(9-6-16)34-25(26,27)28)33-21-10-7-18(12-20(21)24)17-4-2-3-15(11-17)14-29/h2-12,22H,13H2,1H3,(H2,30,31).
What are the key properties of 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 480.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-2'-[4-(trifluoromethoxy)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 46178811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).