2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H28F3N5O3 — CID 139349665

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349665) 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-[(4-oxopiperidin-3-yl)methyl]-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-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349665
• 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-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CC5CNCCC5=O)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H28F3N5O3/c1-35-16-33-34-25(35)11-27(14-39-15-27)19-3-2-4-20(10-19)36-13-22-21(26(36)38)8-17(9-23(22)28(29,30)31)7-18-12-32-6-5-24(18)37/h2-4,8-10,16,18,32H,5-7,11-15H2,1H3
• InChIKey: UZDLQHVLKQFGBK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• 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	3.23
H-Bond Donors ≤ 5	1
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-[(4-oxopiperidin-3-yl)methyl]-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-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349665) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-oxopiperidin-3-yl)methyl]-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-[(4-oxopiperidin-3-yl)methyl]-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-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CC5CNCCC5=O)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-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

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

What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 539.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 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-[(4-oxopiperidin-3-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).