(2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide

C26H24F3N3O2 — CID 58255903

IUPAC(2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
SMILESCCCCC(=O)N1CC/C(=C\C(=O)Nc2ccc3cccnc3c2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C26H24F3N3O2/c1-2-3-6-25(34)32-13-11-18(21-10-8-19(15-23(21)32)26(27,28)29)14-24(33)31-20-9-7-17-5-4-12-30-22(17)16-20/h4-5,7-10,12,14-16H,2-3,6,11,13H2,1H3,(H,31,33)/b18-14+
InChIKeyBBKZZKGWTNLHCF-NBVRZTHBSA-N
MW467.49 g/mol
LogP6.20
Rot. Bonds5

About (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide

(2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide (PubChem CID 58255903) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide.

Molecular Properties

Compound Name(2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
PubChem CID58255903
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name(2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
SMILESCCCCC(=O)N1CC/C(=C\C(=O)Nc2ccc3cccnc3c2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C26H24F3N3O2/c1-2-3-6-25(34)32-13-11-18(21-10-8-19(15-23(21)32)26(27,28)29)14-24(33)31-20-9-7-17-5-4-12-30-22(17)16-20/h4-5,7-10,12,14-16H,2-3,6,11,13H2,1H3,(H,31,33)/b18-14+
InChIKeyBBKZZKGWTNLHCF-NBVRZTHBSA-N
XLogP6.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The IUPAC name of (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide (CID 58255903) is (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide.
What is the SMILES notation for (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The canonical SMILES for (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide is CCCCC(=O)N1CC/C(=C\C(=O)Nc2ccc3cccnc3c2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The InChIKey is BBKZZKGWTNLHCF-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-2-3-6-25(34)32-13-11-18(21-10-8-19(15-23(21)32)26(27,28)29)14-24(33)31-20-9-7-17-5-4-12-30-22(17)16-20/h4-5,7-10,12,14-16H,2-3,6,11,13H2,1H3,(H,31,33)/b18-14+.
What are the key properties of (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
(2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide has a molecular weight of 467.49 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-pentanoyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide is sourced from PubChem (CID 58255903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).