[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate

C16H24F3N5O2 — CID 174004818

IUPAC[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OC/C=C\C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C
InChIInChI=1S/C16H24F3N5O2/c1-3-21-15(25)23-12(7-8-16(17,18)19)6-4-5-11-26-13(20)14-22-9-10-24(14)2/h4-5,9-10,12,20H,3,6-8,11H2,1-2H3,(H2,21,23,25)/b5-4-,20-13-/t12-/m1/s1
InChIKeyTVSAEUFDHWZREL-QKBGRYLOSA-N
MW375.40 g/mol
LogP2.74
Rot. Bonds9

About [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate

[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate (PubChem CID 174004818) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate.

Molecular Properties

Compound Name[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate
PubChem CID174004818
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC Name[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OC/C=C\C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C
InChIInChI=1S/C16H24F3N5O2/c1-3-21-15(25)23-12(7-8-16(17,18)19)6-4-5-11-26-13(20)14-22-9-10-24(14)2/h4-5,9-10,12,20H,3,6-8,11H2,1-2H3,(H2,21,23,25)/b5-4-,20-13-/t12-/m1/s1
InChIKeyTVSAEUFDHWZREL-QKBGRYLOSA-N
XLogP2.74
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate?
The IUPAC name of [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate (CID 174004818) is [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate.
What is the SMILES notation for [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate?
The canonical SMILES for [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate is [H]/N=C(\OC/C=C\C[C@H](CCC(F)(F)F)NC(=O)NCC)c1nccn1C.
What is the InChIKey of [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate?
The InChIKey is TVSAEUFDHWZREL-QKBGRYLOSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-3-21-15(25)23-12(7-8-16(17,18)19)6-4-5-11-26-13(20)14-22-9-10-24(14)2/h4-5,9-10,12,20H,3,6-8,11H2,1-2H3,(H2,21,23,25)/b5-4-,20-13-/t12-/m1/s1.
What are the key properties of [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate?
[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate has a molecular weight of 375.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate is sourced from PubChem (CID 174004818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).