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

C25H29F3N4O3 — CID 70237675

IUPAC6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(N)cc(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C25H29F3N4O3/c1-23(2)12-15(6-7-33-23)21-13-24(31-22(30)32(3)35-24)19-10-14(4-5-20(19)34-21)16-8-17(25(26,27)28)11-18(29)9-16/h4-5,8-11,15,21H,6-7,12-13,29H2,1-3H3,(H2,30,31)
InChIKeyXGKAIBFJPNXFLJ-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.66
Rot. Bonds2

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

6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 70237675) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID70237675
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(N)cc(C(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C25H29F3N4O3/c1-23(2)12-15(6-7-33-23)21-13-24(31-22(30)32(3)35-24)19-10-14(4-5-20(19)34-21)16-8-17(25(26,27)28)11-18(29)9-16/h4-5,8-11,15,21H,6-7,12-13,29H2,1-3H3,(H2,30,31)
InChIKeyXGKAIBFJPNXFLJ-UHFFFAOYSA-N
XLogP4.66
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[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-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 70237675) is 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(N)cc(C(F)(F)F)c4)cc32)N=C1N.
What is the InChIKey of 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is XGKAIBFJPNXFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-23(2)12-15(6-7-33-23)21-13-24(31-22(30)32(3)35-24)19-10-14(4-5-20(19)34-21)16-8-17(25(26,27)28)11-18(29)9-16/h4-5,8-11,15,21H,6-7,12-13,29H2,1-3H3,(H2,30,31).
What are the key properties of 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 490.53 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[3-amino-5-(trifluoromethyl)phenyl]-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 70237675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).