(E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

C31H33F4N5O3 — CID 89030875

About (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 89030875) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 89030875
• Molecular Formula: C31H33F4N5O3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.25
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: CC1COCCN1CCNC(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C31H33F4N5O3/c1-20-19-43-17-16-40(20)15-14-37-29(30(42)38-23-11-12-24(25(32)18-23)31(33,34)35)22-9-6-21(7-10-22)8-13-28(41)39-27-5-3-2-4-26(27)36/h2-13,18,20,29,37H,14-17,19,36H2,1H3,(H,38,42)(H,39,41)/b13-8+
• InChIKey: MNMLWXWVIDFPPX-MDWZMJQESA-N
• XLogP: 5.07
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 89030875) is (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is CC1COCCN1CCNC(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(/C=C/C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is MNMLWXWVIDFPPX-MDWZMJQESA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-20-19-43-17-16-40(20)15-14-37-29(30(42)38-23-11-12-24(25(32)18-23)31(33,34)35)22-9-6-21(7-10-22)8-13-28(41)39-27-5-3-2-4-26(27)36/h2-13,18,20,29,37H,14-17,19,36H2,1H3,(H,38,42)(H,39,41)/b13-8+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 599.63 g/mol, XLogP of 5.07, 10 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-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 89030875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).