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

C27H19F3N4O2 — CID 67039084

IUPAC2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
SMILESO=C(C=C1CCN(C(=O)c2cccnc2)c2cc(C(F)(F)F)ccc21)Nc1ccc2cccnc2c1
InChIInChI=1S/C27H19F3N4O2/c28-27(29,30)20-6-8-22-18(9-12-34(24(22)14-20)26(36)19-4-1-10-31-16-19)13-25(35)33-21-7-5-17-3-2-11-32-23(17)15-21/h1-8,10-11,13-16H,9,12H2,(H,33,35)
InChIKeyCELAEMDLVUONAG-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.72
Rot. Bonds3

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

2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide (PubChem CID 67039084) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide.

Molecular Properties

Compound Name2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
PubChem CID67039084
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC Name2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
SMILESO=C(C=C1CCN(C(=O)c2cccnc2)c2cc(C(F)(F)F)ccc21)Nc1ccc2cccnc2c1
InChIInChI=1S/C27H19F3N4O2/c28-27(29,30)20-6-8-22-18(9-12-34(24(22)14-20)26(36)19-4-1-10-31-16-19)13-25(35)33-21-7-5-17-3-2-11-32-23(17)15-21/h1-8,10-11,13-16H,9,12H2,(H,33,35)
InChIKeyCELAEMDLVUONAG-UHFFFAOYSA-N
XLogP5.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The IUPAC name of 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide (CID 67039084) is 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide.
What is the SMILES notation for 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The canonical SMILES for 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide is O=C(C=C1CCN(C(=O)c2cccnc2)c2cc(C(F)(F)F)ccc21)Nc1ccc2cccnc2c1.
What is the InChIKey of 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The InChIKey is CELAEMDLVUONAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c28-27(29,30)20-6-8-22-18(9-12-34(24(22)14-20)26(36)19-4-1-10-31-16-19)13-25(35)33-21-7-5-17-3-2-11-32-23(17)15-21/h1-8,10-11,13-16H,9,12H2,(H,33,35).
What are the key properties of 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide has a molecular weight of 488.47 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyridine-3-carbonyl)-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide is sourced from PubChem (CID 67039084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).