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

C26H42F3N5O2 — CID 163278241

IUPAC[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate;prop-1-ene
SMILESC=C(C)/N=C(\OCC/C=C/CC(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.C=CC
InChIInChI=1S/C23H36F3N5O2.C3H6/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;1-3-2/h8-9,14-15,18-19H,2,7,10-13,16H2,1,3-6H3,(H,29,32);3H,1H2,2H3/b9-8+,28-21-;
InChIKeyRIBOBQJFQUYMRU-VPZNOHAFSA-N
MW513.65 g/mol
LogP6.40
Rot. Bonds12

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;prop-1-ene

[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate;prop-1-ene (PubChem CID 163278241) has the molecular formula C26H42F3N5O2 and a molecular weight of 513.65 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;prop-1-ene.

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;prop-1-ene
PubChem CID163278241
Molecular FormulaC26H42F3N5O2
Molecular Weight513.65 g/mol
Exact Mass513.33
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;prop-1-ene
SMILESC=C(C)/N=C(\OCC/C=C/CC(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.C=CC
InChIInChI=1S/C23H36F3N5O2.C3H6/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;1-3-2/h8-9,14-15,18-19H,2,7,10-13,16H2,1,3-6H3,(H,29,32);3H,1H2,2H3/b9-8+,28-21-;
InChIKeyRIBOBQJFQUYMRU-VPZNOHAFSA-N
XLogP6.40
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.40
H-Bond Donors ≤ 51
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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Related Compounds

N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide
CID 88583532
N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide
CID 88583536
1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)
CID 163278165
[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-propan-2-ylimidazole-2-carboximidate
CID 167047210
but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate
CID 167047265
[(E,6S)-6-(ethylcarbamoylamino)-9,9,9-trifluoronon-3-enyl] 1-methylimidazole-2-carboximidate
CID 167047267
1-ethyl-3-[(Z)-1,1,1-trifluoro-8-[2-(1H-imidazol-2-yl)-2-iminoethoxy]oct-5-en-4-yl]urea
CID 167047282
[(E)-6-(ethylcarbamoylamino)-7-fluorohept-3-enyl] 1-methylimidazole-2-carboximidate
CID 167047319
[(Z,5S)-5-(ethylcarbamoylamino)-8,8,8-trifluorooct-2-enyl] 1-methylimidazole-2-carboximidate
CID 174004818
1-Cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111435079
1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea
CID 163278166
[(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

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;prop-1-ene?
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;prop-1-ene (CID 163278241) 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;prop-1-ene.
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;prop-1-ene?
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;prop-1-ene is C=C(C)/N=C(\OCC/C=C/CC(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.C=CC.
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;prop-1-ene?
The InChIKey is RIBOBQJFQUYMRU-VPZNOHAFSA-N. The full InChI is InChI=1S/C23H36F3N5O2.C3H6/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;1-3-2/h8-9,14-15,18-19H,2,7,10-13,16H2,1,3-6H3,(H,29,32);3H,1H2,2H3/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;prop-1-ene?
[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate;prop-1-ene has a molecular weight of 513.65 g/mol, XLogP of 6.40, 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;prop-1-ene is sourced from PubChem (CID 163278241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).