5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole

C30H25F4N5O — CID 166556194

About 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole

5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 166556194) has the molecular formula C30H25F4N5O and a molecular weight of 547.56 g/mol. Its IUPAC name is 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
• PubChem CID: 166556194
• Molecular Formula: C30H25F4N5O
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C30H25F4N5O/c1-38-17-35-37-27(38)23-14-21(31)5-6-22(23)19-3-2-4-20(13-19)28-36-25-12-18(11-24(26(25)40-28)30(32,33)34)15-39-10-9-29(16-39)7-8-29/h2-6,11-14,17H,7-10,15-16H2,1H3
• InChIKey: YAQBBSYKGJKMNK-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 59.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?

The IUPAC name of 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole (CID 166556194) is 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole.

What is the SMILES notation for 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?

The canonical SMILES for 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?

The InChIKey is YAQBBSYKGJKMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O/c1-38-17-35-37-27(38)23-14-21(31)5-6-22(23)19-3-2-4-20(13-19)28-36-25-12-18(11-24(26(25)40-28)30(32,33)34)15-39-10-9-29(16-39)7-8-29/h2-6,11-14,17H,7-10,15-16H2,1H3.

What are the key properties of 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?

5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 547.56 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 166556194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).