ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C20H19F4NO4 — CID 3761867

IUPACethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N(CC)C(=O)c2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H19F4NO4/c1-3-25(17(26)13-5-9-15(21)10-6-13)16-11-7-14(8-12-16)19(28,20(22,23)24)18(27)29-4-2/h5-12,28H,3-4H2,1-2H3
InChIKeyAFEBBJHRJWBRGJ-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.81
Rot. Bonds6

About ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 3761867) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID3761867
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Nameethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N(CC)C(=O)c2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H19F4NO4/c1-3-25(17(26)13-5-9-15(21)10-6-13)16-11-7-14(8-12-16)19(28,20(22,23)24)18(27)29-4-2/h5-12,28H,3-4H2,1-2H3
InChIKeyAFEBBJHRJWBRGJ-UHFFFAOYSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
CID 4207543
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
CID 3728441
ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7038683
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
N-ethyl-4-fluoro-N-(4-fluorophenyl)-3-methylbenzamide
CID 63213159
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2831975
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 3761867) is ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(N(CC)C(=O)c2ccc(F)cc2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is AFEBBJHRJWBRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-3-25(17(26)13-5-9-15(21)10-6-13)16-11-7-14(8-12-16)19(28,20(22,23)24)18(27)29-4-2/h5-12,28H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 413.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 3761867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).