(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

C31H34F3N5O3 — CID 53324670

About (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 53324670) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
• PubChem CID: 53324670
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H34F3N5O3/c32-31(33,34)24-11-13-25(14-12-24)37-30(41)29(36-16-3-17-39-18-20-42-21-19-39)23-9-6-22(7-10-23)8-15-28(40)38-27-5-2-1-4-26(27)35/h1-2,4-15,29,36H,3,16-21,35H2,(H,37,41)(H,38,40)/b15-8+
• InChIKey: FPLVTYMXNZPEQO-OVCLIPMQSA-N
• XLogP: 4.93
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide (CID 53324670) is (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?

The InChIKey is FPLVTYMXNZPEQO-OVCLIPMQSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c32-31(33,34)24-11-13-25(14-12-24)37-30(41)29(36-16-3-17-39-18-20-42-21-19-39)23-9-6-22(7-10-23)8-15-28(40)38-27-5-2-1-4-26(27)35/h1-2,4-15,29,36H,3,16-21,35H2,(H,37,41)(H,38,40)/b15-8+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 581.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 53324670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).