(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

C31H30ClF3N4O3 — CID 87598816

About (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (PubChem CID 87598816) has the molecular formula C31H30ClF3N4O3 and a molecular weight of 599.05 g/mol. Its IUPAC name is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

Molecular Properties

• Compound Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• PubChem CID: 87598816
• Molecular Formula: C31H30ClF3N4O3
• Molecular Weight: 599.05 g/mol
• Exact Mass: 598.20
• IUPAC Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• SMILES: Cl.O=C(/C=C/C=C(\c1ccc(C(F)(F)F)cc1)c1ccc(N2CCCCC2)nc1)Nc1cccc2c1CC(O)C(=O)N2
• InChI: InChI=1S/C31H29F3N4O3.ClH/c32-31(33,34)22-13-10-20(11-14-22)23(21-12-15-28(35-19-21)38-16-2-1-3-17-38)6-4-9-29(40)36-25-7-5-8-26-24(25)18-27(39)30(41)37-26;/h4-15,19,27,39H,1-3,16-18H2,(H,36,40)(H,37,41);1H/b9-4+,23-6+
• InChIKey: JYZWVLQXSUDCJA-LFDOKLJVSA-N
• XLogP: 5.99
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.05
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (CID 87598816) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

What is the SMILES notation for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The canonical SMILES for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is Cl.O=C(/C=C/C=C(\c1ccc(C(F)(F)F)cc1)c1ccc(N2CCCCC2)nc1)Nc1cccc2c1CC(O)C(=O)N2.

What is the InChIKey of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The InChIKey is JYZWVLQXSUDCJA-LFDOKLJVSA-N. The full InChI is InChI=1S/C31H29F3N4O3.ClH/c32-31(33,34)22-13-10-20(11-14-22)23(21-12-15-28(35-19-21)38-16-2-1-3-17-38)6-4-9-29(40)36-25-7-5-8-26-24(25)18-27(39)30(41)37-26;/h4-15,19,27,39H,1-3,16-18H2,(H,36,40)(H,37,41);1H/b9-4+,23-6+;.

What are the key properties of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride has a molecular weight of 599.05 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-piperidin-1-yl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 87598816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).