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

C28H30F3N5O4 — CID 139350760

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

6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350760) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350760
• Molecular Formula: C28H30F3N5O4
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H30F3N5O4/c1-34-17-32-33-25(34)10-27(15-39-16-27)19-3-2-4-20(9-19)36-13-23-22(26(36)38)7-18(8-24(23)28(29,30)31)11-35-5-6-40-21(12-35)14-37/h2-4,7-9,17,21,37H,5-6,10-16H2,1H3
• InChIKey: UNUSLMLYUQMFEE-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350760) is 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)COC1.

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

The InChIKey is UNUSLMLYUQMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-34-17-32-33-25(34)10-27(15-39-16-27)19-3-2-4-20(9-19)36-13-23-22(26(36)38)7-18(8-24(23)28(29,30)31)11-35-5-6-40-21(12-35)14-37/h2-4,7-9,17,21,37H,5-6,10-16H2,1H3.

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

6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 557.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).