[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C21H20F3NO3 — CID 8935210

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H20F3NO3/c1-13-4-5-14(2)18(12-13)25-20(27)15(3)28-19(26)11-8-16-6-9-17(10-7-16)21(22,23)24/h4-12,15H,1-3H3,(H,25,27)/b11-8+/t15-/m1/s1
InChIKeyGFDULFLHCDJTNE-KUCQQTCKSA-N
MW391.39 g/mol
LogP4.91
Rot. Bonds5

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8935210) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID8935210
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H20F3NO3/c1-13-4-5-14(2)18(12-13)25-20(27)15(3)28-19(26)11-8-16-6-9-17(10-7-16)21(22,23)24/h4-12,15H,1-3H3,(H,25,27)/b11-8+/t15-/m1/s1
InChIKeyGFDULFLHCDJTNE-KUCQQTCKSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935205
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8741142
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628057
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 8935210) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is GFDULFLHCDJTNE-KUCQQTCKSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-13-4-5-14(2)18(12-13)25-20(27)15(3)28-19(26)11-8-16-6-9-17(10-7-16)21(22,23)24/h4-12,15H,1-3H3,(H,25,27)/b11-8+/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 391.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8935210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).