6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C28H25F4N3O2 — CID 58423891

IUPAC6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCCc4ccccc43)Oc3ccc(-c4cc(F)cc(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C28H25F4N3O2/c1-35-26(33)34-27(37-35)15-25(22-8-4-6-16-5-2-3-7-21(16)22)36-24-10-9-17(13-23(24)27)18-11-19(28(30,31)32)14-20(29)12-18/h2-3,5,7,9-14,22,25H,4,6,8,15H2,1H3,(H2,33,34)
InChIKeyQMUXCVPJIUVUEJ-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.13
Rot. Bonds2

About 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423891) has the molecular formula C28H25F4N3O2 and a molecular weight of 511.52 g/mol. Its IUPAC name is 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423891
Molecular FormulaC28H25F4N3O2
Molecular Weight511.52 g/mol
Exact Mass511.19
IUPAC Name6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCCc4ccccc43)Oc3ccc(-c4cc(F)cc(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C28H25F4N3O2/c1-35-26(33)34-27(37-35)15-25(22-8-4-6-16-5-2-3-7-21(16)22)36-24-10-9-17(13-23(24)27)18-11-19(28(30,31)32)14-20(29)12-18/h2-3,5,7,9-14,22,25H,4,6,8,15H2,1H3,(H2,33,34)
InChIKeyQMUXCVPJIUVUEJ-UHFFFAOYSA-N
XLogP6.13
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423891) is 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCCc4ccccc43)Oc3ccc(-c4cc(F)cc(C(F)(F)F)c4)cc32)N=C1N.
What is the InChIKey of 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is QMUXCVPJIUVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O2/c1-35-26(33)34-27(37-35)15-25(22-8-4-6-16-5-2-3-7-21(16)22)36-24-10-9-17(13-23(24)27)18-11-19(28(30,31)32)14-20(29)12-18/h2-3,5,7,9-14,22,25H,4,6,8,15H2,1H3,(H2,33,34).
What are the key properties of 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 511.52 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).