(E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide

C32H37F3N6O4 — CID 143839600

About (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide

(E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide (PubChem CID 143839600) has the molecular formula C32H37F3N6O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide
• PubChem CID: 143839600
• Molecular Formula: C32H37F3N6O4
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.28
• IUPAC Name: (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide
• SMILES: CC(=O)N1CCN(CCNC(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(/C=C/C(=O)NC3=C(N)CCC=C3)cc2)CC1
• InChI: InChI=1S/C32H37F3N6O4/c1-22(42)41-20-18-40(19-21-41)17-16-37-30(31(44)38-25-11-13-26(14-12-25)45-32(33,34)35)24-9-6-23(7-10-24)8-15-29(43)39-28-5-3-2-4-27(28)36/h3,5-15,30,37H,2,4,16-21,36H2,1H3,(H,38,44)(H,39,43)/b15-8+
• InChIKey: NSVWRMLFTBMWJW-OVCLIPMQSA-N
• XLogP: 3.67
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide (CID 143839600) is (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide is CC(=O)N1CCN(CCNC(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(/C=C/C(=O)NC3=C(N)CCC=C3)cc2)CC1.

What is the InChIKey of (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?

The InChIKey is NSVWRMLFTBMWJW-OVCLIPMQSA-N. The full InChI is InChI=1S/C32H37F3N6O4/c1-22(42)41-20-18-40(19-21-41)17-16-37-30(31(44)38-25-11-13-26(14-12-25)45-32(33,34)35)24-9-6-23(7-10-24)8-15-29(43)39-28-5-3-2-4-27(28)36/h3,5-15,30,37H,2,4,16-21,36H2,1H3,(H,38,44)(H,39,43)/b15-8+.

What are the key properties of (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide?

(E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide has a molecular weight of 626.68 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[1-[2-(4-acetylpiperazin-1-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]-N-(2-aminocyclohexa-1,5-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 143839600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).