[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C20H15F3N2O3 — CID 7355507

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H15F3N2O3/c1-13(19(27)25-17-4-2-3-15(11-17)12-24)28-18(26)10-7-14-5-8-16(9-6-14)20(21,22)23/h2-11,13H,1H3,(H,25,27)/b10-7+/t13-/m0/s1
InChIKeyPACPHXDKXPVVAN-RSPDNQDQSA-N
MW388.35 g/mol
LogP4.16
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355507) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355507
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H15F3N2O3/c1-13(19(27)25-17-4-2-3-15(11-17)12-24)28-18(26)10-7-14-5-8-16(9-6-14)20(21,22)23/h2-11,13H,1H3,(H,25,27)/b10-7+/t13-/m0/s1
InChIKeyPACPHXDKXPVVAN-RSPDNQDQSA-N
XLogP4.16
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517458
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317776
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355507) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PACPHXDKXPVVAN-RSPDNQDQSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-13(19(27)25-17-4-2-3-15(11-17)12-24)28-18(26)10-7-14-5-8-16(9-6-14)20(21,22)23/h2-11,13H,1H3,(H,25,27)/b10-7+/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 388.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).