2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H31F3N6O — CID 168835231

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

2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 168835231) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 168835231
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1C(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C1CNC1
• InChI: InChI=1S/C28H31F3N6O/c1-27(7-4-8-27)33-12-17-9-21-22(23(10-17)28(29,30)31)15-37(26(21)38)20-6-3-5-18(11-20)24(19-13-32-14-19)25-35-34-16-36(25)2/h3,5-6,9-11,16,19,24,32-33H,4,7-8,12-15H2,1-2H3
• InChIKey: KJXGURXZXIOJHS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 168835231) is 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1C(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C1CNC1.

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

The InChIKey is KJXGURXZXIOJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-27(7-4-8-27)33-12-17-9-21-22(23(10-17)28(29,30)31)15-37(26(21)38)20-6-3-5-18(11-20)24(19-13-32-14-19)25-35-34-16-36(25)2/h3,5-6,9-11,16,19,24,32-33H,4,7-8,12-15H2,1-2H3.

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

2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 524.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 168835231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).