(E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide

C31H30F4N4O2 — CID 134519361

About (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide

(E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide (PubChem CID 134519361) has the molecular formula C31H30F4N4O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
• PubChem CID: 134519361
• Molecular Formula: C31H30F4N4O2
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.27
• IUPAC Name: (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
• SMILES: [2H]C([2H])([2H])N(C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)C([2H])([2H])[2H]
• InChI: InChI=1S/C31H30F4N4O2/c1-39(2)28(40)9-6-16-36-17-18-41-24-13-10-22(11-14-24)29(23-12-15-27-25(19-23)30(32)38-37-27)26(20-31(33,34)35)21-7-4-3-5-8-21/h3-15,19,36H,16-18,20H2,1-2H3,(H,37,38)/b9-6+,29-26+/i1D3,2D3
• InChIKey: STJCSULDLUUSDZ-QEFJFSILSA-N
• XLogP: 6.23
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?

The IUPAC name of (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide (CID 134519361) is (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide.

What is the SMILES notation for (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?

The canonical SMILES for (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide is [2H]C([2H])([2H])N(C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)C([2H])([2H])[2H].

What is the InChIKey of (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?

The InChIKey is STJCSULDLUUSDZ-QEFJFSILSA-N. The full InChI is InChI=1S/C31H30F4N4O2/c1-39(2)28(40)9-6-16-36-17-18-41-24-13-10-22(11-14-24)29(23-12-15-27-25(19-23)30(32)38-37-27)26(20-31(33,34)35)21-7-4-3-5-8-21/h3-15,19,36H,16-18,20H2,1-2H3,(H,37,38)/b9-6+,29-26+/i1D3,2D3.

What are the key properties of (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?

(E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide has a molecular weight of 572.64 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide is sourced from PubChem (CID 134519361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).