[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate

C17H26F3N5O2 — CID 167047267

IUPAC[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC/C=C/C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C
InChIInChI=1S/C17H26F3N5O2/c1-3-22-16(26)24-13(8-9-17(18,19)20)7-5-4-6-12-27-14(21)15-23-10-11-25(15)2/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3,(H2,22,24,26)/b5-4+,21-14-/t13-/m1/s1
InChIKeyRDXANXPXTCCXQI-RCGIYOQPSA-N
MW389.42 g/mol
LogP3.13
Rot. Bonds10

About [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate

[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate (PubChem CID 167047267) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate.

Molecular Properties

Compound Name[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate
PubChem CID167047267
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Name[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC/C=C/C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C
InChIInChI=1S/C17H26F3N5O2/c1-3-22-16(26)24-13(8-9-17(18,19)20)7-5-4-6-12-27-14(21)15-23-10-11-25(15)2/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3,(H2,22,24,26)/b5-4+,21-14-/t13-/m1/s1
InChIKeyRDXANXPXTCCXQI-RCGIYOQPSA-N
XLogP3.13
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate?
The IUPAC name of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate (CID 167047267) is [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate.
What is the SMILES notation for [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate?
The canonical SMILES for [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate is [H]/N=C(\OCC/C=C/C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C.
What is the InChIKey of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate?
The InChIKey is RDXANXPXTCCXQI-RCGIYOQPSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-3-22-16(26)24-13(8-9-17(18,19)20)7-5-4-6-12-27-14(21)15-23-10-11-25(15)2/h4-5,10-11,13,21H,3,6-9,12H2,1-2H3,(H2,22,24,26)/b5-4+,21-14-/t13-/m1/s1.
What are the key properties of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate?
[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate has a molecular weight of 389.42 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate is sourced from PubChem (CID 167047267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).