ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C25H32F3N3O5 — CID 42761348

About ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761348) has the molecular formula C25H32F3N3O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42761348
• Molecular Formula: C25H32F3N3O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.23
• IUPAC Name: ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(=O)NCCCN2CCOCC2)C(=O)CC1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H32F3N3O5/c1-3-36-24(34)23-17(2)31(16-21(32)29-9-4-10-30-11-13-35-14-12-30)22(33)15-20(23)18-5-7-19(8-6-18)25(26,27)28/h5-8,20H,3-4,9-16H2,1-2H3,(H,29,32)
• InChIKey: YPYHTJXNKZIHCF-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42761348) is ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)NCCCN2CCOCC2)C(=O)CC1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is YPYHTJXNKZIHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O5/c1-3-36-24(34)23-17(2)31(16-21(32)29-9-4-10-30-11-13-35-14-12-30)22(33)15-20(23)18-5-7-19(8-6-18)25(26,27)28/h5-8,20H,3-4,9-16H2,1-2H3,(H,29,32).

What are the key properties of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 511.54 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).