[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate

C23H36F3N5O2 — CID 163278242

About [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate

[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate (PubChem CID 163278242) has the molecular formula C23H36F3N5O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate
• PubChem CID: 163278242
• Molecular Formula: C23H36F3N5O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.28
• IUPAC Name: [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate
• SMILES: C=C(C)/N=C(\OCC/C=C/CC(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C
• InChI: InChI=1S/C23H36F3N5O2/c1-7-31(18(4)5)22(32)29-19(12-13-23(24,25)26)11-9-8-10-16-33-21(28-17(2)3)20-27-14-15-30(20)6/h8-9,14-15,18-19H,2,7,10-13,16H2,1,3-6H3,(H,29,32)/b9-8+,28-21-
• InChIKey: ZMKHNOWLMSFLFC-VQXNTPBHSA-N
• XLogP: 5.20
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate?

The IUPAC name of [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate (CID 163278242) is [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate.

What is the SMILES notation for [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate?

The canonical SMILES for [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate is C=C(C)/N=C(\OCC/C=C/CC(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.

What is the InChIKey of [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate?

The InChIKey is ZMKHNOWLMSFLFC-VQXNTPBHSA-N. The full InChI is InChI=1S/C23H36F3N5O2/c1-7-31(18(4)5)22(32)29-19(12-13-23(24,25)26)11-9-8-10-16-33-21(28-17(2)3)20-27-14-15-30(20)6/h8-9,14-15,18-19H,2,7,10-13,16H2,1,3-6H3,(H,29,32)/b9-8+,28-21-.

What are the key properties of [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate?

[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate has a molecular weight of 471.57 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate is sourced from PubChem (CID 163278242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).