[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C27H19F4N3O3 — CID 4304766

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19F4N3O3/c28-21-11-6-18(7-12-21)26-19(16-34(33-26)23-4-2-1-3-5-23)8-15-25(36)37-17-24(35)32-22-13-9-20(10-14-22)27(29,30)31/h1-16H,17H2,(H,32,35)
InChIKeyXLNZMYJDUUPFAI-UHFFFAOYSA-N
MW509.46 g/mol
LogP5.89
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 4304766) has the molecular formula C27H19F4N3O3 and a molecular weight of 509.46 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID4304766
Molecular FormulaC27H19F4N3O3
Molecular Weight509.46 g/mol
Exact Mass509.14
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19F4N3O3/c28-21-11-6-18(7-12-21)26-19(16-34(33-26)23-4-2-1-3-5-23)8-15-25(36)37-17-24(35)32-22-13-9-20(10-14-22)27(29,30)31/h1-16H,17H2,(H,32,35)
InChIKeyXLNZMYJDUUPFAI-UHFFFAOYSA-N
XLogP5.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3371751
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2486559
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596666
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2375366
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2435570
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596665
[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5085463
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3636330
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 4304766) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is XLNZMYJDUUPFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3O3/c28-21-11-6-18(7-12-21)26-19(16-34(33-26)23-4-2-1-3-5-23)8-15-25(36)37-17-24(35)32-22-13-9-20(10-14-22)27(29,30)31/h1-16H,17H2,(H,32,35).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 509.46 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4304766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).