6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C26H25F6N5O2 — CID 162574111

About 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 162574111) has the molecular formula C26H25F6N5O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 162574111
• Molecular Formula: C26H25F6N5O2
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.19
• IUPAC Name: 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• SMILES: COC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@](C)(F)C(F)(F)c4nncn4C)c2)C3=O)C1
• InChI: InChI=1S/C26H25F6N5O2/c1-24(27,25(28,29)23-34-33-14-35(23)2)16-5-4-6-17(9-16)37-13-20-19(22(37)38)7-15(8-21(20)26(30,31)32)10-36-11-18(12-36)39-3/h4-9,14,18H,10-13H2,1-3H3/t24-/m1/s1
• InChIKey: FVVUOSDYAZVBHJ-XMMPIXPASA-N
• XLogP: 4.80
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 162574111) is 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is COC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@](C)(F)C(F)(F)c4nncn4C)c2)C3=O)C1.

What is the InChIKey of 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is FVVUOSDYAZVBHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25F6N5O2/c1-24(27,25(28,29)23-34-33-14-35(23)2)16-5-4-6-17(9-16)37-13-20-19(22(37)38)7-15(8-21(20)26(30,31)32)10-36-11-18(12-36)39-3/h4-9,14,18H,10-13H2,1-3H3/t24-/m1/s1.

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

6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 553.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 162574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).