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

C25H28F3N3O3 — CID 58423905

IUPAC2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C25H28F3N3O3/c1-23(2)13-17(9-10-32-23)21-14-24(30-22(29)31(3)34-24)19-12-16(7-8-20(19)33-21)15-5-4-6-18(11-15)25(26,27)28/h4-8,11-12,17,21H,9-10,13-14H2,1-3H3,(H2,29,30)
InChIKeyPRDKTSPDYIMRMU-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.07
Rot. Bonds2

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

2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423905) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423905
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C25H28F3N3O3/c1-23(2)13-17(9-10-32-23)21-14-24(30-22(29)31(3)34-24)19-12-16(7-8-20(19)33-21)15-5-4-6-18(11-15)25(26,27)28/h4-8,11-12,17,21H,9-10,13-14H2,1-3H3,(H2,29,30)
InChIKeyPRDKTSPDYIMRMU-UHFFFAOYSA-N
XLogP5.07
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423905) is 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N.
What is the InChIKey of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is PRDKTSPDYIMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-23(2)13-17(9-10-32-23)21-14-24(30-22(29)31(3)34-24)19-12-16(7-8-20(19)33-21)15-5-4-6-18(11-15)25(26,27)28/h4-8,11-12,17,21H,9-10,13-14H2,1-3H3,(H2,29,30).
What are the key properties of 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 475.51 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).