N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide

C37H41F3N8O4 — CID 177014736

About N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide (PubChem CID 177014736) has the molecular formula C37H41F3N8O4 and a molecular weight of 718.78 g/mol. Its IUPAC name is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide
• PubChem CID: 177014736
• Molecular Formula: C37H41F3N8O4
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.32
• IUPAC Name: N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide
• SMILES: C/C=C(\CN1CC2(COC2)C1)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1
• InChI: InChI=1S/C20H19F3N6O2.C17H22N2O2/c1-2-29-17(26-13-6-4-3-5-7-13)12(11-24)10-14(19(29)31)27-18(30)16-25-9-8-15(28-16)20(21,22)23;1-2-15(9-19-10-17(11-19)12-21-13-17)16(20)18-8-14-6-4-3-5-7-14/h3-9,11,14H,2,10,24H2,1H3,(H,27,30);2-7H,8-13H2,1H3,(H,18,20)/b12-11-,26-17-;15-2+
• InChIKey: DXZVDCNDJLCUSO-WTNNQMAGSA-N
• XLogP: 4.00
• TPSA: 155.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide?

The IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide (CID 177014736) is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide.

What is the SMILES notation for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide?

The canonical SMILES for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide is C/C=C(\CN1CC2(COC2)C1)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1.

What is the InChIKey of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide?

The InChIKey is DXZVDCNDJLCUSO-WTNNQMAGSA-N. The full InChI is InChI=1S/C20H19F3N6O2.C17H22N2O2/c1-2-29-17(26-13-6-4-3-5-7-13)12(11-24)10-14(19(29)31)27-18(30)16-25-9-8-15(28-16)20(21,22)23;1-2-15(9-19-10-17(11-19)12-21-13-17)16(20)18-8-14-6-4-3-5-7-14/h3-9,11,14H,2,10,24H2,1H3,(H,27,30);2-7H,8-13H2,1H3,(H,18,20)/b12-11-,26-17-;15-2+.

What are the key properties of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide?

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide has a molecular weight of 718.78 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide is sourced from PubChem (CID 177014736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).