N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide

C31H33F3N4O4 — CID 68509558

About N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 68509558) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
• PubChem CID: 68509558
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)C=Cc1ccc(C(NCCC2CCOCC2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H33F3N4O4/c32-31(33,34)42-25-12-10-24(11-13-25)37-30(40)29(36-18-15-22-16-19-41-20-17-22)23-8-5-21(6-9-23)7-14-28(39)38-27-4-2-1-3-26(27)35/h1-14,22,29,36H,15-20,35H2,(H,37,40)(H,38,39)
• InChIKey: NLNDVBHICTXRCS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide (CID 68509558) is N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(C(NCCC2CCOCC2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The InChIKey is NLNDVBHICTXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c32-31(33,34)42-25-12-10-24(11-13-25)37-30(40)29(36-18-15-22-16-19-41-20-17-22)23-8-5-21(6-9-23)7-14-28(39)38-27-4-2-1-3-26(27)35/h1-14,22,29,36H,15-20,35H2,(H,37,40)(H,38,39).

What are the key properties of N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 582.62 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).