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

C29H30F3N5O — CID 171820417

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

5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 171820417) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
• PubChem CID: 171820417
• Molecular Formula: C29H30F3N5O
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
• SMILES: Cn1cnnc1[C@H](c1cccc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)c1)C1CCC1
• InChI: InChI=1S/C29H30F3N5O/c1-36-17-33-35-26(36)24(19-4-2-5-19)20-6-3-7-21(14-20)27-34-23-13-18(12-22(25(23)38-27)29(30,31)32)15-37-11-10-28(16-37)8-9-28/h3,6-7,12-14,17,19,24H,2,4-5,8-11,15-16H2,1H3/t24-/m0/s1
• InChIKey: VAZBFMORRIUWQZ-DEOSSOPVSA-N
• XLogP: 6.56
• TPSA: 59.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.56
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-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?

The IUPAC name of 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole (CID 171820417) is 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole.

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

The canonical SMILES for 5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole is Cn1cnnc1[C@H](c1cccc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)c1)C1CCC1.

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

The InChIKey is VAZBFMORRIUWQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-36-17-33-35-26(36)24(19-4-2-5-19)20-6-3-7-21(14-20)27-34-23-13-18(12-22(25(23)38-27)29(30,31)32)15-37-11-10-28(16-37)8-9-28/h3,6-7,12-14,17,19,24H,2,4-5,8-11,15-16H2,1H3/t24-/m0/s1.

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

5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 521.59 g/mol, XLogP of 6.56, 6 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-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 171820417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).