N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide

C31H34F3N5O4 — CID 68509270

About N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide (PubChem CID 68509270) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
• PubChem CID: 68509270
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
• SMILES: CN(CCN1CCOCC1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C31H34F3N5O4/c1-38(16-17-39-18-20-42-21-19-39)29(30(41)36-24-11-13-25(14-12-24)43-31(32,33)34)23-9-6-22(7-10-23)8-15-28(40)37-27-5-3-2-4-26(27)35/h2-15,29H,16-21,35H2,1H3,(H,36,41)(H,37,40)
• InChIKey: NGEXLKRIUQWZDG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide (CID 68509270) is N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide is CN(CCN1CCOCC1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

The InChIKey is NGEXLKRIUQWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-38(16-17-39-18-20-42-21-19-39)29(30(41)36-24-11-13-25(14-12-24)43-31(32,33)34)23-9-6-22(7-10-23)8-15-28(40)37-27-5-3-2-4-26(27)35/h2-15,29H,16-21,35H2,1H3,(H,36,41)(H,37,40).

What are the key properties of N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide has a molecular weight of 597.64 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-3-[4-[1-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68509270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).