[(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate

C27H40F3NO4 — CID 14826275

IUPAC[(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)NC(=O)C(F)(F)F
InChIInChI=1S/C27H40F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-32)31-26(34)27(28,29)30)35-25(33)22-18-15-14-16-19-22/h14-20,23-24,32H,2-13,21H2,1H3,(H,31,34)/b20-17+/t23-,24+/m0/s1
InChIKeyFAFIXYGDMKPAHO-MLQNYIGJSA-N
MW499.61 g/mol
LogP6.51
Rot. Bonds18

About [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate

[(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate (PubChem CID 14826275) has the molecular formula C27H40F3NO4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate
PubChem CID14826275
Molecular FormulaC27H40F3NO4
Molecular Weight499.61 g/mol
Exact Mass499.29
IUPAC Name[(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)NC(=O)C(F)(F)F
InChIInChI=1S/C27H40F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-32)31-26(34)27(28,29)30)35-25(33)22-18-15-14-16-19-22/h14-20,23-24,32H,2-13,21H2,1H3,(H,31,34)/b20-17+/t23-,24+/m0/s1
InChIKeyFAFIXYGDMKPAHO-MLQNYIGJSA-N
XLogP6.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate with MolForge

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Related Compounds

[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Hydroxy-3-[[2-methyl-1-(2-methylpropanoylamino)propan-2-yl]amino]propyl] 2-fluorobenzoate
CID 13603828
[3-[[1-(Ethoxycarbonylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate
CID 13603832
[2-Hydroxy-3-[[1-(2-methoxyethoxycarbonylamino)-2-methylpropan-2-yl]amino]propyl] 2-fluorobenzoate
CID 13603836
[2-Hydroxy-3-[2-(2-methylpropanoylamino)ethylamino]propyl] 2-fluorobenzoate
CID 13603855
[3-[(1-Acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate
CID 14407229
[2-Hydroxy-3-(propan-2-ylamino)propyl] benzoate
CID 20240644
[3-(Tert-butylamino)-2-hydroxypropyl] 2-fluorobenzoate
CID 13231026
[3-(Tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate
CID 13231027
[2-Hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate
CID 13475612
[2-Hydroxy-3-(2-methylbutan-2-ylamino)propyl] 2-fluorobenzoate
CID 44263960

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate (CID 14826275) is [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)NC(=O)C(F)(F)F.
What is the InChIKey of [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate?
The InChIKey is FAFIXYGDMKPAHO-MLQNYIGJSA-N. The full InChI is InChI=1S/C27H40F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-32)31-26(34)27(28,29)30)35-25(33)22-18-15-14-16-19-22/h14-20,23-24,32H,2-13,21H2,1H3,(H,31,34)/b20-17+/t23-,24+/m0/s1.
What are the key properties of [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate?
[(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate has a molecular weight of 499.61 g/mol, XLogP of 6.51, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-en-3-yl] benzoate is sourced from PubChem (CID 14826275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).