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

C21H22F3NO5 — CID 7038683

IUPACethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(c1ccc(N(CC)C(=O)COc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3NO5/c1-3-25(18(26)14-30-17-8-6-5-7-9-17)16-12-10-15(11-13-16)20(28,21(22,23)24)19(27)29-4-2/h5-13,28H,3-4,14H2,1-2H3/t20-/m1/s1
InChIKeyKJRPJDDBJUKQSP-HXUWFJFHSA-N
MW425.40 g/mol
LogP3.43
Rot. Bonds8

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

ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7038683) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7038683
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Nameethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(c1ccc(N(CC)C(=O)COc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3NO5/c1-3-25(18(26)14-30-17-8-6-5-7-9-17)16-12-10-15(11-13-16)20(28,21(22,23)24)19(27)29-4-2/h5-13,28H,3-4,14H2,1-2H3/t20-/m1/s1
InChIKeyKJRPJDDBJUKQSP-HXUWFJFHSA-N
XLogP3.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
CID 4207543
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
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3331167
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
N-ethyl-2-(4-methoxyphenoxy)-N-phenylacetamide
CID 922695
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
2-[4-(aminomethyl)phenoxy]-N-ethyl-N-phenylacetamide
CID 16787196
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 7038683) is ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](O)(c1ccc(N(CC)C(=O)COc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is KJRPJDDBJUKQSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-25(18(26)14-30-17-8-6-5-7-9-17)16-12-10-15(11-13-16)20(28,21(22,23)24)19(27)29-4-2/h5-13,28H,3-4,14H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 425.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7038683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).