N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H32F3N3O2 — CID 58787312

About N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58787312) has the molecular formula C36H32F3N3O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58787312
• Molecular Formula: C36H32F3N3O2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: C=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
• InChI: InChI=1S/C36H32F3N3O2/c1-2-22-40-35(44)33(28-8-4-3-5-9-28)42-23-20-26(21-24-42)25-14-18-30(19-15-25)41-34(43)32-11-7-6-10-31(32)27-12-16-29(17-13-27)36(37,38)39/h2-20,33H,1,21-24H2,(H,40,44)(H,41,43)
• InChIKey: GQRKRWLTOCYLDG-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58787312) is N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is C=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.

What is the InChIKey of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is GQRKRWLTOCYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N3O2/c1-2-22-40-35(44)33(28-8-4-3-5-9-28)42-23-20-26(21-24-42)25-14-18-30(19-15-25)41-34(43)32-11-7-6-10-31(32)27-12-16-29(17-13-27)36(37,38)39/h2-20,33H,1,21-24H2,(H,40,44)(H,41,43).

What are the key properties of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 595.67 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58787312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).