(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide

C27H28F3N3O4 — CID 59150003

About (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide

(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide (PubChem CID 59150003) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
• PubChem CID: 59150003
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
• SMILES: CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C27H28F3N3O4/c1-26(2)15-17(20-6-4-18(27(28,29)30)13-23(20)37-26)12-24(34)31-19-5-3-16-11-22(25(35)32-21(16)14-19)33-7-9-36-10-8-33/h3-6,12-14,22H,7-11,15H2,1-2H3,(H,31,34)(H,32,35)/b17-12+
• InChIKey: PARIDLJCVVLUDB-SFQUDFHCSA-N
• XLogP: 4.48
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

The IUPAC name of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide (CID 59150003) is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide.

What is the SMILES notation for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

The canonical SMILES for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide is CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

The InChIKey is PARIDLJCVVLUDB-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-26(2)15-17(20-6-4-18(27(28,29)30)13-23(20)37-26)12-24(34)31-19-5-3-16-11-22(25(35)32-21(16)14-19)33-7-9-36-10-8-33/h3-6,12-14,22H,7-11,15H2,1-2H3,(H,31,34)(H,32,35)/b17-12+.

What are the key properties of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide has a molecular weight of 515.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide is sourced from PubChem (CID 59150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).