2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide

C28H32F3N5O3 — CID 139360844

About 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide

2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide (PubChem CID 139360844) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide.

Molecular Properties

• Compound Name: 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
• PubChem CID: 139360844
• Molecular Formula: C28H32F3N5O3
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
• SMILES: C=N/N=C(/CC1(c2cccc(N3Cc4c(cc(CNCC5(O)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)C
• InChI: InChI=1S/C28H32F3N5O3/c1-32-34-24(35(2)3)12-26(16-39-17-26)19-5-4-6-20(11-19)36-14-22-21(25(36)37)9-18(10-23(22)28(29,30)31)13-33-15-27(38)7-8-27/h4-6,9-11,33,38H,1,7-8,12-17H2,2-3H3/b34-24-
• InChIKey: NTUKMLUSXXQNGK-BCJTWVECSA-N
• XLogP: 3.71
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide?

The IUPAC name of 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide (CID 139360844) is 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide.

What is the SMILES notation for 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide?

The canonical SMILES for 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide is C=N/N=C(/CC1(c2cccc(N3Cc4c(cc(CNCC5(O)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)C.

What is the InChIKey of 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide?

The InChIKey is NTUKMLUSXXQNGK-BCJTWVECSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-32-34-24(35(2)3)12-26(16-39-17-26)19-5-4-6-20(11-19)36-14-22-21(25(36)37)9-18(10-23(22)28(29,30)31)13-33-15-27(38)7-8-27/h4-6,9-11,33,38H,1,7-8,12-17H2,2-3H3/b34-24-.

What are the key properties of 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide?

2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide has a molecular weight of 543.59 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide is sourced from PubChem (CID 139360844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).