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

C19H30F3N5O2 — CID 167047210

IUPAC[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC/C=C/C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C(C)C
InChIInChI=1S/C19H30F3N5O2/c1-4-24-18(28)26-15(9-10-19(20,21)22)8-6-5-7-13-29-16(23)17-25-11-12-27(17)14(2)3/h5-6,11-12,14-15,23H,4,7-10,13H2,1-3H3,(H2,24,26,28)/b6-5+,23-16-/t15-/m1/s1
InChIKeyZEXXJYGUKPRRAI-XIMLCZNCSA-N
MW417.48 g/mol
LogP4.17
Rot. Bonds11

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

[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate (PubChem CID 167047210) has the molecular formula C19H30F3N5O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate.

Molecular Properties

Compound Name[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate
PubChem CID167047210
Molecular FormulaC19H30F3N5O2
Molecular Weight417.48 g/mol
Exact Mass417.24
IUPAC Name[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC/C=C/C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C(C)C
InChIInChI=1S/C19H30F3N5O2/c1-4-24-18(28)26-15(9-10-19(20,21)22)8-6-5-7-13-29-16(23)17-25-11-12-27(17)14(2)3/h5-6,11-12,14-15,23H,4,7-10,13H2,1-3H3,(H2,24,26,28)/b6-5+,23-16-/t15-/m1/s1
InChIKeyZEXXJYGUKPRRAI-XIMLCZNCSA-N
XLogP4.17
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.17
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-propan-2-ylimidazole-2-carboximidate?
The IUPAC name of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate (CID 167047210) is [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate.
What is the SMILES notation for [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate?
The canonical SMILES for [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate is [H]/N=C(\OCC/C=C/C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C(C)C.
What is the InChIKey of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate?
The InChIKey is ZEXXJYGUKPRRAI-XIMLCZNCSA-N. The full InChI is InChI=1S/C19H30F3N5O2/c1-4-24-18(28)26-15(9-10-19(20,21)22)8-6-5-7-13-29-16(23)17-25-11-12-27(17)14(2)3/h5-6,11-12,14-15,23H,4,7-10,13H2,1-3H3,(H2,24,26,28)/b6-5+,23-16-/t15-/m1/s1.
What are the key properties of [(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate?
[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate has a molecular weight of 417.48 g/mol, XLogP of 4.17, 11 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-propan-2-ylimidazole-2-carboximidate is sourced from PubChem (CID 167047210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).