2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C26H27F4N3O3 — CID 58424446

About 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 58424446) has the molecular formula C26H27F4N3O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

• Compound Name: 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
• PubChem CID: 58424446
• Molecular Formula: C26H27F4N3O3
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
• SMILES: CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(C(F)(F)F)c4)cc32)N=C1N
• InChI: InChI=1S/C26H27F4N3O3/c1-24(2)12-15(6-7-35-24)21-13-25(22(34)33(3)23(31)32-25)19-10-14(4-5-20(19)36-21)16-8-17(26(28,29)30)11-18(27)9-16/h4-5,8-11,15,21H,6-7,12-13H2,1-3H3,(H2,31,32)
• InChIKey: IGVBTVQDYHRPHE-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

The IUPAC name of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 58424446) is 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

What is the SMILES notation for 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

The canonical SMILES for 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(C(F)(F)F)c4)cc32)N=C1N.

What is the InChIKey of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

The InChIKey is IGVBTVQDYHRPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O3/c1-24(2)12-15(6-7-35-24)21-13-25(22(34)33(3)23(31)32-25)19-10-14(4-5-20(19)36-21)16-8-17(26(28,29)30)11-18(27)9-16/h4-5,8-11,15,21H,6-7,12-13H2,1-3H3,(H2,31,32).

What are the key properties of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?

2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 505.51 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 58424446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).