2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C28H28F3N5O3 — CID 139350178

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350178) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350178
• Molecular Formula: C28H28F3N5O3
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6CC5CO6)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H28F3N5O3/c1-34-16-32-33-25(34)9-27(14-38-15-27)18-3-2-4-19(7-18)36-12-23-22(26(36)37)5-17(6-24(23)28(29,30)31)10-35-11-21-8-20(35)13-39-21/h2-7,16,20-21H,8-15H2,1H3
• InChIKey: VCALIQCCBLERRK-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350178) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6CC5CO6)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is VCALIQCCBLERRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-34-16-32-33-25(34)9-27(14-38-15-27)18-3-2-4-19(7-18)36-12-23-22(26(36)37)5-17(6-24(23)28(29,30)31)10-35-11-21-8-20(35)13-39-21/h2-7,16,20-21H,8-15H2,1H3.

What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 539.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).