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

C19H17F4NO4 — CID 3728441

IUPACethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N(C)C(=O)c2cccc(F)c2)cc1)C(F)(F)F
InChIInChI=1S/C19H17F4NO4/c1-3-28-17(26)18(27,19(21,22)23)13-7-9-15(10-8-13)24(2)16(25)12-5-4-6-14(20)11-12/h4-11,27H,3H2,1-2H3
InChIKeyWOWNKKMXIUYSDD-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.42
Rot. Bonds5

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

ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate (PubChem CID 3728441) has the molecular formula C19H17F4NO4 and a molecular weight of 399.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
PubChem CID3728441
Molecular FormulaC19H17F4NO4
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Nameethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N(C)C(=O)c2cccc(F)c2)cc1)C(F)(F)F
InChIInChI=1S/C19H17F4NO4/c1-3-28-17(26)18(27,19(21,22)23)13-7-9-15(10-8-13)24(2)16(25)12-5-4-6-14(20)11-12/h4-11,27H,3H2,1-2H3
InChIKeyWOWNKKMXIUYSDD-UHFFFAOYSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
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 (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7038683
ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
CID 653465
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate (CID 3728441) is ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(N(C)C(=O)c2cccc(F)c2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate?
The InChIKey is WOWNKKMXIUYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO4/c1-3-28-17(26)18(27,19(21,22)23)13-7-9-15(10-8-13)24(2)16(25)12-5-4-6-14(20)11-12/h4-11,27H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate?
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate has a molecular weight of 399.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 3728441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).