[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H17F3N2O4 — CID 8867522

IUPAC[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H17F3N2O4/c1-13(18(27)24-25-19(28)15-7-3-2-4-8-15)29-17(26)11-10-14-6-5-9-16(12-14)20(21,22)23/h2-13H,1H3,(H,24,27)(H,25,28)/b11-10+/t13-/m1/s1
InChIKeyLBJOUDBUCSHAEN-OCHBPSSRSA-N
MW406.36 g/mol
LogP3.11
Rot. Bonds5

About [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8867522) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID8867522
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H17F3N2O4/c1-13(18(27)24-25-19(28)15-7-3-2-4-8-15)29-17(26)11-10-14-6-5-9-16(12-14)20(21,22)23/h2-13H,1H3,(H,24,27)(H,25,28)/b11-10+/t13-/m1/s1
InChIKeyLBJOUDBUCSHAEN-OCHBPSSRSA-N
XLogP3.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967736
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571434
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 8864248
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967752
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3471390
(2S)-2-(2-fluorophenoxy)-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]propanehydrazide
CID 7910893
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 42973898

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 8867522) is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is LBJOUDBUCSHAEN-OCHBPSSRSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-13(18(27)24-25-19(28)15-7-3-2-4-8-15)29-17(26)11-10-14-6-5-9-16(12-14)20(21,22)23/h2-13H,1H3,(H,24,27)(H,25,28)/b11-10+/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 406.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8867522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).