ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C25H28F4N4O3 — CID 143617591

About ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 143617591) has the molecular formula C25H28F4N4O3 and a molecular weight of 508.52 g/mol. Its IUPAC name is ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 143617591
• Molecular Formula: C25H28F4N4O3
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.21
• IUPAC Name: ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc(C(F)(F)F)ccc2/C=C/C(=O)NCc2ccc(NC)c(F)c2)CC1
• InChI: InChI=1S/C25H28F4N4O3/c1-3-36-24(35)18-10-12-33(13-11-18)23-17(5-8-21(32-23)25(27,28)29)6-9-22(34)31-15-16-4-7-20(30-2)19(26)14-16/h4-9,14,18,30H,3,10-13,15H2,1-2H3,(H,31,34)/b9-6+
• InChIKey: ZCDKRDIOEXRUAG-RMKNXTFCSA-N
• XLogP: 4.39
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 143617591) is ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(C(F)(F)F)ccc2/C=C/C(=O)NCc2ccc(NC)c(F)c2)CC1.

What is the InChIKey of ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is ZCDKRDIOEXRUAG-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H28F4N4O3/c1-3-36-24(35)18-10-12-33(13-11-18)23-17(5-8-21(32-23)25(27,28)29)6-9-22(34)31-15-16-4-7-20(30-2)19(26)14-16/h4-9,14,18,30H,3,10-13,15H2,1-2H3,(H,31,34)/b9-6+.

What are the key properties of ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?

ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 508.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 143617591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).