(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide

C32H32F3N5O4 — CID 143839602

About (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide

(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 143839602) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
• PubChem CID: 143839602
• Molecular Formula: C32H32F3N5O4
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.24
• IUPAC Name: (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
• SMILES: C=Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CC3CC2CO3)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C32H32F3N5O4/c1-36-27-4-2-3-5-28(27)39-29(41)15-8-21-6-9-22(10-7-21)30(37-16-17-40-19-26-18-24(40)20-43-26)31(42)38-23-11-13-25(14-12-23)44-32(33,34)35/h2-15,24,26,30,37H,1,16-20H2,(H,38,42)(H,39,41)/b15-8+
• InChIKey: FAAQEFFEDAFWIB-OVCLIPMQSA-N
• XLogP: 5.31
• TPSA: 104.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide (CID 143839602) is (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide is C=Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CC3CC2CO3)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The InChIKey is FAAQEFFEDAFWIB-OVCLIPMQSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-36-27-4-2-3-5-28(27)39-29(41)15-8-21-6-9-22(10-7-21)30(37-16-17-40-19-26-18-24(40)20-43-26)31(42)38-23-11-13-25(14-12-23)44-32(33,34)35/h2-15,24,26,30,37H,1,16-20H2,(H,38,42)(H,39,41)/b15-8+.

What are the key properties of (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

(E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 607.63 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(methylideneamino)phenyl]-3-[4-[1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 143839602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).