6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C25H26F3N5O2 — CID 139361084

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

6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139361084) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139361084
• Molecular Formula: C25H26F3N5O2
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.20
• IUPAC Name: 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CCc1cccc(N2Cc3c(cc(CN4CC(C)(O)C4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C25H26F3N5O2/c1-24(35)13-32(14-24)11-17-9-19-20(21(10-17)25(26,27)28)12-33(23(19)34)18-5-3-4-16(8-18)6-7-22-30-29-15-31(22)2/h3-5,8-10,15,35H,6-7,11-14H2,1-2H3
• InChIKey: BKVZFTRQOXIZAQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139361084) is 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CCc1cccc(N2Cc3c(cc(CN4CC(C)(O)C4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is BKVZFTRQOXIZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-24(35)13-32(14-24)11-17-9-19-20(21(10-17)25(26,27)28)12-33(23(19)34)18-5-3-4-16(8-18)6-7-22-30-29-15-31(22)2/h3-5,8-10,15,35H,6-7,11-14H2,1-2H3.

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

6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 485.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139361084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).