N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide

C28H34F3N3O — CID 139361055

About N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide

N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide (PubChem CID 139361055) has the molecular formula C28H34F3N3O and a molecular weight of 485.59 g/mol. Its IUPAC name is N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide.

Molecular Properties

• Compound Name: N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide
• PubChem CID: 139361055
• Molecular Formula: C28H34F3N3O
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.27
• IUPAC Name: N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide
• SMILES: CCCC(C)(C/C(=N/C)N(C)C=C(C)C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C28H34F3N3O/c1-7-14-27(4,16-25(32-5)33(6)17-19(2)3)20-10-8-11-21(15-20)34-18-23-22(26(34)35)12-9-13-24(23)28(29,30)31/h8-13,15,17H,7,14,16,18H2,1-6H3/b32-25-
• InChIKey: FCGABMOXELAFEN-MKCFTUBBSA-N
• XLogP: 7.20
• TPSA: 35.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide?

The IUPAC name of N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide (CID 139361055) is N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide.

What is the SMILES notation for N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide?

The canonical SMILES for N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide is CCCC(C)(C/C(=N/C)N(C)C=C(C)C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide?

The InChIKey is FCGABMOXELAFEN-MKCFTUBBSA-N. The full InChI is InChI=1S/C28H34F3N3O/c1-7-14-27(4,16-25(32-5)33(6)17-19(2)3)20-10-8-11-21(15-20)34-18-23-22(26(34)35)12-9-13-24(23)28(29,30)31/h8-13,15,17H,7,14,16,18H2,1-6H3/b32-25-.

What are the key properties of N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide?

N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide has a molecular weight of 485.59 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide is sourced from PubChem (CID 139361055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).