1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide

C20H27F3N4O2 — CID 89044422

About 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide

1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide (PubChem CID 89044422) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
• PubChem CID: 89044422
• Molecular Formula: C20H27F3N4O2
• Molecular Weight: 412.46 g/mol
• Exact Mass: 412.21
• IUPAC Name: 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
• SMILES: C=C/C(=C\C=C(/N)N1CCCCC1C(=O)Nc1cc(C(C)(C)C)on1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O2/c1-5-13(20(21,22)23)9-10-16(24)27-11-7-6-8-14(27)18(28)25-17-12-15(29-26-17)19(2,3)4/h5,9-10,12,14H,1,6-8,11,24H2,2-4H3,(H,25,26,28)/b13-9+,16-10+
• InChIKey: LYMUQGABEMZDAR-WVLBTEBZSA-N
• XLogP: 4.24
• TPSA: 84.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?

The IUPAC name of 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide (CID 89044422) is 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide.

What is the SMILES notation for 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?

The canonical SMILES for 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide is C=C/C(=C\C=C(/N)N1CCCCC1C(=O)Nc1cc(C(C)(C)C)on1)C(F)(F)F.

What is the InChIKey of 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?

The InChIKey is LYMUQGABEMZDAR-WVLBTEBZSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-5-13(20(21,22)23)9-10-16(24)27-11-7-6-8-14(27)18(28)25-17-12-15(29-26-17)19(2,3)4/h5,9-10,12,14H,1,6-8,11,24H2,2-4H3,(H,25,26,28)/b13-9+,16-10+.

What are the key properties of 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?

1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide is sourced from PubChem (CID 89044422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).