6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H36F3N5O3 — CID 139361203

About 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139361203) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139361203
• Molecular Formula: C31H36F3N5O3
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.28
• IUPAC Name: 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CN1C=NNC1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(C6CCC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C31H36F3N5O3/c1-37-19-35-36-28(37)13-30(17-41-18-30)22-6-3-7-23(12-22)39-15-25-24(29(39)40)10-20(11-26(25)31(32,33)34)14-38-8-9-42-27(16-38)21-4-2-5-21/h3,6-7,10-12,19,21,27-28,36H,2,4-5,8-9,13-18H2,1H3
• InChIKey: AKUUYPFHKGOOBT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 69.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139361203) is 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN1C=NNC1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(C6CCC6)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is AKUUYPFHKGOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-37-19-35-36-28(37)13-30(17-41-18-30)22-6-3-7-23(12-22)39-15-25-24(29(39)40)10-20(11-26(25)31(32,33)34)14-38-8-9-42-27(16-38)21-4-2-5-21/h3,6-7,10-12,19,21,27-28,36H,2,4-5,8-9,13-18H2,1H3.

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

6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 583.66 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139361203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).