[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C21H17F3N2O3 — CID 7582038

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O3/c1-13-6-8-15(9-7-13)10-16(12-25)20(28)29-14(2)19(27)26-18-5-3-4-17(11-18)21(22,23)24/h3-11,14H,1-2H3,(H,26,27)/b16-10+/t14-/m0/s1
InChIKeyFQRMXIFPFUAQOU-KNGSKEOJSA-N
MW402.37 g/mol
LogP4.49
Rot. Bonds5

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7582038) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7582038
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O3/c1-13-6-8-15(9-7-13)10-16(12-25)20(28)29-14(2)19(27)26-18-5-3-4-17(11-18)21(22,23)24/h3-11,14H,1-2H3,(H,26,27)/b16-10+/t14-/m0/s1
InChIKeyFQRMXIFPFUAQOU-KNGSKEOJSA-N
XLogP4.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739606
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739596
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581412
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methylphenoxy)propanoate
CID 2445599
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7582038) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is FQRMXIFPFUAQOU-KNGSKEOJSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-13-6-8-15(9-7-13)10-16(12-25)20(28)29-14(2)19(27)26-18-5-3-4-17(11-18)21(22,23)24/h3-11,14H,1-2H3,(H,26,27)/b16-10+/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 402.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7582038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).